(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

C18H32O5 — CID 44559173

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

About (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid (PubChem CID 44559173) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid.

Molecular Properties

Compound Name(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid
PubChem CID44559173
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid
SMILESCC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+
InChIKeyMKYUCBXUUSZMQB-MKZMYESJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid?
The IUPAC name of (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid (CID 44559173) is (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid.
What is the SMILES notation for (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid?
The canonical SMILES for (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid is CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O.
What is the InChIKey of (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid?
The InChIKey is MKYUCBXUUSZMQB-MKZMYESJSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+.
What are the key properties of (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid?
(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-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 (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid is sourced from PubChem (CID 44559173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).