Structure database (LMSD)

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LM IDLMFA01020104
Common NameCitronellic acid
Systematic Name3,7-dimethyl-6-octenoic acid
SynonymsRhodinic acid
Exact Mass
170.1307 (neutral)    Calculate m/z:
FormulaC10H18O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 10:1
LIPIDBANK IDDFA7072
PubChem CID10402
KEGG IDC16462
HMDB IDHMDB0035837
CHEBI ID80507
InChIKeyGJWSUKYXUMVMGX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
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SMILES
C(=C(/C)\C)/CCC(C)CC(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
193.86Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.84Molar
Refractivity
50.08