Compound Summary for: CID 56671117

Molecular Formula: C18H32O5   Molecular Weight: 328.44368   InChIKey: KFINXCASWPGHEW-UYOLCUGSSA-N
Compound Information
CID 56671117
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 328.44368 [g/mol]
Molecular FormulaC18H32O5
XLogP3-AA2.8
H-Bond Donor4
H-Bond Acceptor5
Rotatable Bond Count14
Exact Mass328.224974
MonoIsotopic Mass328.224974
Topological Polar Surface Area98
Heavy Atom Count23
Formal Charge0
Complexity351
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count3
Feature 3D Anion Count1
Feature 3D Hydrophobe Count1
Effective Rotor Count14
Conformer Sampling RMSD1.4
CID Conformer Count221
Descriptors
IUPAC Name(12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-dienoic acid
InChIInChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-
InChIKeyKFINXCASWPGHEW-UYOLCUGSSA-N
Canonical SMILESCCC=CCC=CC(C(C(CCCCCCCC(=O)O)O)O)O
Isomeric SMILESCC/C=C\C/C=C\C(C(C(CCCCCCCC(=O)O)O)O)O
Old Version Substance Information