(7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid

C18H28O3 — CID 162849692

IUPAC(7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid
SMILESCCCCC/C=C\C/C=C\C[C@H](O)C#CCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-/t17-/m0/s1
InChIKeyNSMPAJLGSQXBPP-DHEMNJJNSA-N
MW292.42 g/mol
LogP4.08
Rot. Bonds11

About (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid

(7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid (PubChem CID 162849692) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid.

Molecular Properties

Compound Name(7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid
PubChem CID162849692
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid
SMILESCCCCC/C=C\C/C=C\C[C@H](O)C#CCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-/t17-/m0/s1
InChIKeyNSMPAJLGSQXBPP-DHEMNJJNSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.08
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid with MolForge

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Related Compounds

icosa-8,11,14-trien-5-ynoic acid
CID 1777
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
CID 5283144
(5R,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid
CID 25320586
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
(11Z,14Z)-icosa-11,14-dien-5,8-diynoic acid
CID 13393083
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670

Frequently Asked Questions

What is the IUPAC name of (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid?
The IUPAC name of (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid (CID 162849692) is (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid.
What is the SMILES notation for (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid?
The canonical SMILES for (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid is CCCCC/C=C\C/C=C\C[C@H](O)C#CCCCC(=O)O.
What is the InChIKey of (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid?
The InChIKey is NSMPAJLGSQXBPP-DHEMNJJNSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-/t17-/m0/s1.
What are the key properties of (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid?
(7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9Z,12Z)-7-hydroxyoctadeca-9,12-dien-5-ynoic acid is sourced from PubChem (CID 162849692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).