(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

C18H30O3 — CID 6439873

IUPAC(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
InChIKeyRIGGEAZDTKMXSI-MEBVTJQTSA-N
MW294.44 g/mol
LogP4.63
Rot. Bonds13

About (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid

(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid (PubChem CID 6439873) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid.

Molecular Properties

Compound Name(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
PubChem CID6439873
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
InChIKeyRIGGEAZDTKMXSI-MEBVTJQTSA-N
XLogP4.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid?
The IUPAC name of (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid (CID 6439873) is (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid.
What is the SMILES notation for (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid?
The canonical SMILES for (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid is CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid?
The InChIKey is RIGGEAZDTKMXSI-MEBVTJQTSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1.
What are the key properties of (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid?
(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid has a molecular weight of 294.44 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid is sourced from PubChem (CID 6439873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).