(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

C18H30O4 — CID 46937061

IUPAC(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\[C@H](O)CC(=O)CCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
InChIKeyMLHUENSFQCPBQH-ZBKJIUGYSA-N
MW310.43 g/mol
LogP4.03
Rot. Bonds14

About (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid (PubChem CID 46937061) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
PubChem CID46937061
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\[C@H](O)CC(=O)CCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
InChIKeyMLHUENSFQCPBQH-ZBKJIUGYSA-N
XLogP4.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid?
The IUPAC name of (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid (CID 46937061) is (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid.
What is the SMILES notation for (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid?
The canonical SMILES for (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\[C@H](O)CC(=O)CCCCC(=O)O.
What is the InChIKey of (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid?
The InChIKey is MLHUENSFQCPBQH-ZBKJIUGYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1.
What are the key properties of (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid?
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.03, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid is sourced from PubChem (CID 46937061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).