4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione

C24H38O4 — CID 14216465

IUPAC4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CCC(O)C1=O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h6-7,9-10,22-23,27H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyKATXNUQOBAMPEJ-HZJYTTRNSA-N
MW390.56 g/mol
LogP5.28
Rot. Bonds15

About 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione

4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione (PubChem CID 14216465) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
PubChem CID14216465
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CCC(O)C1=O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h6-7,9-10,22-23,27H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyKATXNUQOBAMPEJ-HZJYTTRNSA-N
XLogP5.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione?
The IUPAC name of 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione (CID 14216465) is 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione?
The canonical SMILES for 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CCC(O)C1=O.
What is the InChIKey of 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione?
The InChIKey is KATXNUQOBAMPEJ-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h6-7,9-10,22-23,27H,2-5,8,11-19H2,1H3/b7-6-,10-9-.
What are the key properties of 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione?
4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione has a molecular weight of 390.56 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 14216465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).