(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid

C18H30O3 — CID 44629342

IUPAC(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid
SMILESCCCC/C=C/C(O)C/C=C\C/C=C\CCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h5-6,9,11-12,14,17,19H,2-4,7-8,10,13,15-16H2,1H3,(H,20,21)/b6-5-,12-9-,14-11+
InChIKeyINTTUWRYCFSRCL-JLEHKITMSA-N
MW294.44 g/mol
LogP4.63
Rot. Bonds13

About (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid

(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid (PubChem CID 44629342) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid.

Molecular Properties

Compound Name(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid
PubChem CID44629342
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid
SMILESCCCC/C=C/C(O)C/C=C\C/C=C\CCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h5-6,9,11-12,14,17,19H,2-4,7-8,10,13,15-16H2,1H3,(H,20,21)/b6-5-,12-9-,14-11+
InChIKeyINTTUWRYCFSRCL-JLEHKITMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid?
The IUPAC name of (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid (CID 44629342) is (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid.
What is the SMILES notation for (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid?
The canonical SMILES for (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid is CCCC/C=C/C(O)C/C=C\C/C=C\CCCCC(=O)O.
What is the InChIKey of (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid?
The InChIKey is INTTUWRYCFSRCL-JLEHKITMSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h5-6,9,11-12,14,17,19H,2-4,7-8,10,13,15-16H2,1H3,(H,20,21)/b6-5-,12-9-,14-11+.
What are the key properties of (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid?
(6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-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 (6Z,9Z,13E)-12-hydroxyoctadeca-6,9,13-trienoic acid is sourced from PubChem (CID 44629342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).