(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid

C18H32O5 — CID 125416249

IUPAC(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid
SMILESCC/C=C\C/C=C\C[C@H](O)[C@@H](O)C[C@@H](O)CCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-16(20)17(21)14-15(19)11-8-7-10-13-18(22)23/h3-4,6,9,15-17,19-21H,2,5,7-8,10-14H2,1H3,(H,22,23)/b4-3-,9-6-/t15-,16-,17-/m0/s1
InChIKeyIBLXFNHKLIKPIE-CZOUIZSPSA-N
MW328.45 g/mol
LogP2.80
Rot. Bonds14

About (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid

(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid (PubChem CID 125416249) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid.

Molecular Properties

Compound Name(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid
PubChem CID125416249
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid
SMILESCC/C=C\C/C=C\C[C@H](O)[C@@H](O)C[C@@H](O)CCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-16(20)17(21)14-15(19)11-8-7-10-13-18(22)23/h3-4,6,9,15-17,19-21H,2,5,7-8,10-14H2,1H3,(H,22,23)/b4-3-,9-6-/t15-,16-,17-/m0/s1
InChIKeyIBLXFNHKLIKPIE-CZOUIZSPSA-N
XLogP2.80
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid with MolForge

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Related Compounds

12-hydroxyheptadec-14-enoic acid
CID 169277009
17-hydroxydocos-19-enoic acid
CID 169277016
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
CID 51659266
22-hydroxynonacosa-24,27-dienoic acid
CID 169277076
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490

Frequently Asked Questions

What is the IUPAC name of (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid?
The IUPAC name of (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid (CID 125416249) is (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid.
What is the SMILES notation for (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid?
The canonical SMILES for (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid is CC/C=C\C/C=C\C[C@H](O)[C@@H](O)C[C@@H](O)CCCCCC(=O)O.
What is the InChIKey of (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid?
The InChIKey is IBLXFNHKLIKPIE-CZOUIZSPSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-16(20)17(21)14-15(19)11-8-7-10-13-18(22)23/h3-4,6,9,15-17,19-21H,2,5,7-8,10-14H2,1H3,(H,22,23)/b4-3-,9-6-/t15-,16-,17-/m0/s1.
What are the key properties of (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid?
(7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid has a molecular weight of 328.45 g/mol, XLogP of 2.80, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,10S,12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid is sourced from PubChem (CID 125416249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).