(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid

C18H32O3 — CID 170924408

IUPAC(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
SMILESCCCCCC=C/C=C/[C@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6?,14-11+/t17-/m0/s1
InChIKeyNPDSHTNEKLQQIJ-MVYIINIISA-N
MW296.45 g/mol
LogP4.86
Rot. Bonds14

About (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid

(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid (PubChem CID 170924408) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid.

Molecular Properties

Compound Name(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
PubChem CID170924408
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
SMILESCCCCCC=C/C=C/[C@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6?,14-11+/t17-/m0/s1
InChIKeyNPDSHTNEKLQQIJ-MVYIINIISA-N
XLogP4.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(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
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
(5S)-5-hydroxy-12-oxoicosa-6,8-dienoic acid
CID 3246861
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
heptacosa-12,14-dienoic acid
CID 172824582

Frequently Asked Questions

What is the IUPAC name of (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid?
The IUPAC name of (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid (CID 170924408) is (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid.
What is the SMILES notation for (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid?
The canonical SMILES for (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid is CCCCCC=C/C=C/[C@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid?
The InChIKey is NPDSHTNEKLQQIJ-MVYIINIISA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6?,14-11+/t17-/m0/s1.
What are the key properties of (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid?
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid has a molecular weight of 296.45 g/mol, XLogP of 4.86, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid is sourced from PubChem (CID 170924408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).