Free Chemical Databases
-
[Synonyms]
Citronellic acid
Rhodinolic acid
Citronellate
3,7-Dimethyl-6-octenoic acid
FEMA No. 3142
W314218_ALDRICH
303429_ALDRICH
6-OCTENOIC ACID, 3,7-DIMETHYL-
EINECS 207-939-7
BRN 1722960
[Structure]
[ Properties Computed from Structure]
Molecular Weight 170.24872 [g/mol] Molecular Formula C10H18O2 XLogP 3.2 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 5 Exact Mass 170.13068 MonoIsotopic Mass 170.13068 Topological Polar Surface Area 37.3 Heavy Atom Count 12 Formal Charge 0 Complexity 167 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3,7-dimethyloct-6-enoic acid
Canonical SMILES: CC(CCC=C(C)C)CC(=O)O
InChI: InChI=1/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,
12)/f/h11H
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