(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid

C18H30O3 — CID 139805472

IUPAC(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid
SMILESCCCC/C=C/C=C/C=C\CCCCC(O)CCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10,17,19H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-
InChIKeyBUZXOQBQGQQRKA-WPOADVJFSA-N
MW294.43 g/mol
LogP4.63
Rot. Bonds13

About (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid

(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid (PubChem CID 139805472) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid.

Molecular Properties

Compound Name(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid
PubChem CID139805472
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid
SMILESCCCC/C=C/C=C/C=C\CCCCC(O)CCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10,17,19H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-
InChIKeyBUZXOQBQGQQRKA-WPOADVJFSA-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 ≤ 500294.43
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxydocosa-9,13-dienoic acid
CID 139805405
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
4-hydroxytricosa-8,11,14,17-tetraenoic acid
CID 72505843
(Z)-4-hydroxyoctadec-7-enoic acid
CID 139805456
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
4-hydroxyhexadecanoic acid
CID 5282904
4-hydroxyoctanoic acid
CID 159216758
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864

Frequently Asked Questions

What is the IUPAC name of (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid?
The IUPAC name of (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid (CID 139805472) is (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid.
What is the SMILES notation for (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid?
The canonical SMILES for (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid is CCCC/C=C/C=C/C=C\CCCCC(O)CCC(=O)O.
What is the InChIKey of (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid?
The InChIKey is BUZXOQBQGQQRKA-WPOADVJFSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10,17,19H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-.
What are the key properties of (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid?
(9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid has a molecular weight of 294.43 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 (9Z,11E,13E)-4-hydroxyoctadeca-9,11,13-trienoic acid is sourced from PubChem (CID 139805472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).