(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate

C18H29O3- — CID 59755726

IUPAC(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
SMILESCCCCCC(O)/C=C/C=C\C/C=C\CCCCC(=O)[O-]
InChIInChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+
InChIKeyHNBLUNXZQNJFRB-YSHIPJNPSA-M
MW293.43 g/mol
LogP3.30
Rot. Bonds13

About (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate

(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate (PubChem CID 59755726) has the molecular formula C18H29O3- and a molecular weight of 293.43 g/mol. Its IUPAC name is (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate.

Molecular Properties

Compound Name(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
PubChem CID59755726
Molecular FormulaC18H29O3-
Molecular Weight293.43 g/mol
Exact Mass293.21
IUPAC Name(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
SMILESCCCCCC(O)/C=C/C=C\C/C=C\CCCCC(=O)[O-]
InChIInChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+
InChIKeyHNBLUNXZQNJFRB-YSHIPJNPSA-M
XLogP3.30
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.30
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

sodium (5Z,8Z,11Z,13E)-15-hydroxynonadeca-5,8,11,13-tetraenoate
CID 23694179
(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
CID 139036272
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(Z)-11-hydroxyoctadec-9-enoate
CID 171037416
sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
sodium 15-hydroperoxyicosa-5,8,11,13-tetraenoate
CID 141454510
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130
sodium (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310855

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate?
The IUPAC name of (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate (CID 59755726) is (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate.
What is the SMILES notation for (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate?
The canonical SMILES for (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate is CCCCCC(O)/C=C/C=C\C/C=C\CCCCC(=O)[O-].
What is the InChIKey of (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate?
The InChIKey is HNBLUNXZQNJFRB-YSHIPJNPSA-M. The full InChI is InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+.
What are the key properties of (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate?
(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate has a molecular weight of 293.43 g/mol, XLogP of 3.30, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate is sourced from PubChem (CID 59755726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).