(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate

C18H31O3- — CID 138756162

IUPAC(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate
SMILESCC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-
InChIKeyPLKBLKWFUGXKDQ-YXRHTCTQSA-M
MW295.44 g/mol
LogP3.52
Rot. Bonds14

About (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate

(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate (PubChem CID 138756162) has the molecular formula C18H31O3- and a molecular weight of 295.44 g/mol. Its IUPAC name is (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.

Molecular Properties

Compound Name(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate
PubChem CID138756162
Molecular FormulaC18H31O3-
Molecular Weight295.44 g/mol
Exact Mass295.23
IUPAC Name(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate
SMILESCC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-
InChIKeyPLKBLKWFUGXKDQ-YXRHTCTQSA-M
XLogP3.52
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate?
The IUPAC name of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate (CID 138756162) is (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.
What is the SMILES notation for (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate?
The canonical SMILES for (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate is CC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate?
The InChIKey is PLKBLKWFUGXKDQ-YXRHTCTQSA-M. The full InChI is InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-.
What are the key properties of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate?
(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate has a molecular weight of 295.44 g/mol, XLogP of 3.52, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate is sourced from PubChem (CID 138756162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).