(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid

C18H32O4 — CID 162998890

IUPAC(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
SMILESCCCCCC=C[C@H](O)[C@@H](O)C=CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyGJGSSMGEAZMVTN-IRXDYDNUSA-N
MW312.45 g/mol
LogP3.83
Rot. Bonds14

About (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid

(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid (PubChem CID 162998890) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid.

Molecular Properties

Compound Name(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
PubChem CID162998890
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
SMILESCCCCCC=C[C@H](O)[C@@H](O)C=CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyGJGSSMGEAZMVTN-IRXDYDNUSA-N
XLogP3.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116

Frequently Asked Questions

What is the IUPAC name of (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid?
The IUPAC name of (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid (CID 162998890) is (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid.
What is the SMILES notation for (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid?
The canonical SMILES for (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid is CCCCCC=C[C@H](O)[C@@H](O)C=CCCCCCCC(=O)O.
What is the InChIKey of (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid?
The InChIKey is GJGSSMGEAZMVTN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid?
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid has a molecular weight of 312.45 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid is sourced from PubChem (CID 162998890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).