(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid

C18H32O5 — CID 93062009

IUPAC(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
SMILESCC/C=C\C[C@@H](O)/C=C/[C@H](O)[C@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17+/m1/s1
InChIKeyADHVWICOFLYDST-PBDMFBLSSA-N
MW328.45 g/mol
LogP2.80
Rot. Bonds14

About (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid

(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid (PubChem CID 93062009) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid.

Molecular Properties

Compound Name(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
PubChem CID93062009
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
SMILESCC/C=C\C[C@@H](O)/C=C/[C@H](O)[C@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17+/m1/s1
InChIKeyADHVWICOFLYDST-PBDMFBLSSA-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 (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid with MolForge

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Related Compounds

(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
CID 23872026
methyl 9,10,13-trihydroxyoctadeca-11,15-dienoate
CID 163048418
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-11,13,15,19-tetraenoic acid
CID 135226178
(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid
CID 122395075
12-hydroxyheptadec-14-enoic acid
CID 169277009
17-hydroxydocos-19-enoic acid
CID 169277016
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
CID 11588593
(11E,15Z)-13-hydroxy-10-oxooctadeca-11,15-dienoic acid
CID 59931979
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid?
The IUPAC name of (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid (CID 93062009) is (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid.
What is the SMILES notation for (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid?
The canonical SMILES for (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid is CC/C=C\C[C@@H](O)/C=C/[C@H](O)[C@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid?
The InChIKey is ADHVWICOFLYDST-PBDMFBLSSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17+/m1/s1.
What are the key properties of (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid?
(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-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 (9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid is sourced from PubChem (CID 93062009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).