5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione

C26H40O3 — CID 25159228

About 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione (PubChem CID 25159228) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
• PubChem CID: 25159228
• Molecular Formula: C26H40O3
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.30
• IUPAC Name: 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O
• InChI: InChI=1S/C26H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-26(2,3)21-24(25)29/h5-6,8-9,11-12,25H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
• InChIKey: KMGLBVXCPYOJRK-AGRJPVHOSA-N
• XLogP: 6.72
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.60
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?

The IUPAC name of 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione (CID 25159228) is 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione.

What is the SMILES notation for 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?

The canonical SMILES for 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O.

What is the InChIKey of 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?

The InChIKey is KMGLBVXCPYOJRK-AGRJPVHOSA-N. The full InChI is InChI=1S/C26H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-26(2,3)21-24(25)29/h5-6,8-9,11-12,25H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-.

What are the key properties of 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione?

5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione has a molecular weight of 400.60 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 25159228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).