(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid

C17H28O3 — CID 5283141

IUPAC(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
SMILESCCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKeyKUKJHGXXZWHSBG-WBGSEQOASA-N
MW280.41 g/mol
LogP4.24
Rot. Bonds12

About (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid

(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid (PubChem CID 5283141) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid.

Molecular Properties

Compound Name(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
PubChem CID5283141
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
SMILESCCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1
InChIKeyKUKJHGXXZWHSBG-WBGSEQOASA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.24
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'}

Analyze (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid with MolForge

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Related Compounds

(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 53480358
(8S,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
CID 6610237
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(5E,8E,11E,14E)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
CID 22398295

Frequently Asked Questions

What is the IUPAC name of (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid?
The IUPAC name of (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid (CID 5283141) is (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid.
What is the SMILES notation for (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid?
The canonical SMILES for (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid is CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid?
The InChIKey is KUKJHGXXZWHSBG-WBGSEQOASA-N. The full InChI is InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1.
What are the key properties of (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid?
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid has a molecular weight of 280.41 g/mol, XLogP of 4.24, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid is sourced from PubChem (CID 5283141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).