ChemFOnt: Showing chemical card for (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde (CFc000282727)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:21 UTC

Chemfont ID

CFc000282727

Molecule Identification

Common Name

(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈O

Average Molecular Weight

166.264

Monoisotopic Molecular Weight

166.1357652

IUPAC Name

2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

Traditional Name

2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

CAS Registry Number

904929-41-5

SMILES

CC(C)=CCCC1(C)CC1C=O

InChI Identifier

InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3

InChI Key

HVRSGXFUZOKZNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Not Available

Direct Parent

Organic oxides

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Lemon

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303211)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.64	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.03	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.94 m³·mol⁻¹	ChemAxon
Polarizability	20.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303211

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009187

KNApSAcK ID

Not Available

Chemspider ID

478173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549586

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde (CFc000282727)

MOL for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D MOL for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D SDF for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D-SDF for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

PDB for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D PDB for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

SMILES for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

INCHI for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

Structure for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D Structure for CFc000282727 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)