P. aeruginosa Metabolome Database: 3,7-dimethyloct-6-en-1-ol (PAMDB110796)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB110796

Identification

Name:

3,7-dimethyloct-6-en-1-ol

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

citronellol

Chemical Formula:

C₁₀H₂₀O

Average Molecular Weight:

156.27

Monoisotopic Molecular Weight:

156.1514152641

InChI Key:

Not Available

InChI:

Not Available

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

CC(=CCCC(CCO)C)C

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monoterpenoid (CHEBI:50462)
citronellol (CPD-7980)

Physical Properties

State:

Not Available

Charge:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Mass	156.2649	ChemAxon
logP	2.7513	ChemAxon
H-bond acceptors	1	ChemAxon
H-bond donors	1	ChemAxon
Rotatable bonds	5	ChemAxon
PSA	20.2300	ChemAxon
RO5 violations	0	ChemAxon
RO3 violations	1	ChemAxon
Refractivity	50.8718	ChemAxon
Atoms	31	ChemAxon
Rings	0	ChemAxon
Heavy atoms	11	ChemAxon
Hydrogen atoms	20	ChemAxon
Heteroatoms	1	ChemAxon
N/O atoms	1	ChemAxon
Inorganic atoms	0	ChemAxon
Halogen atoms	0	ChemAxon
Chiral centers	1	ChemAxon
R/S chiral centers	0	ChemAxon
Unknown chiral centers	0	ChemAxon
Undefined chiral centers	1	ChemAxon
Stereo double bonds	0	ChemAxon
Cis/trans stereo double bonds	0	ChemAxon
Unknown stereo double bonds	0	ChemAxon
Undefined stereo double bonds	0	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

Acylic monoterpene utilizationPWYB-5720

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
PseudoCyc	CPDB-5660

3,7-dimethyloct-6-en-1-ol (PAMDB110796)

Structure for 3,7-dimethyloct-6-en-1-ol (PAMDB110796)