Compound Summary for: CID 56661229

Molecular Formula: C18H34O5   Molecular Weight: 330.45956   InChIKey: XADHJHFFBMPQOS-RAXLEYEMSA-N
Compound Information
CID 56661229
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 330.45956 [g/mol]
Molecular FormulaC18H34O5
XLogP3-AA3.5
H-Bond Donor4
H-Bond Acceptor5
Rotatable Bond Count15
Exact Mass330.240624
MonoIsotopic Mass330.240624
Topological Polar Surface Area98
Heavy Atom Count23
Formal Charge0
Complexity317
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count3
Feature 3D Anion Count1
Feature 3D Hydrophobe Count2
Effective Rotor Count15
Conformer Sampling RMSD1.6
CID Conformer Count104
Descriptors
IUPAC Name(Z)-8,9,10-trihydroxyoctadec-6-enoic acid
InChIInChI=1S/C18H34O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10-
InChIKeyXADHJHFFBMPQOS-RAXLEYEMSA-N
Canonical SMILESCCCCCCCCC(C(C(C=CCCCCC(=O)O)O)O)O
Isomeric SMILESCCCCCCCCC(C(C(/C=C\CCCCC(=O)O)O)O)O
Old Version Substance Information