3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one

C26H38O2 — CID 59946434

About 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one

3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one (PubChem CID 59946434) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
• PubChem CID: 59946434
• Molecular Formula: C26H38O2
• Molecular Weight: 382.59 g/mol
• Exact Mass: 382.29
• IUPAC Name: 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
• SMILES: C/C=C\C=C\C=C(C)\C=C\C=C(/C)C(CC1=C(C)C(=O)C(C)CC1(C)C)OC
• InChI: InChI=1S/C26H38O2/c1-9-10-11-12-14-19(2)15-13-16-20(3)24(28-8)17-23-22(5)25(27)21(4)18-26(23,6)7/h9-16,21,24H,17-18H2,1-8H3/b10-9-,12-11+,15-13+,19-14+,20-16+
• InChIKey: VPNQISPJSCNDHH-XBSLOXIDSA-N
• XLogP: 6.92
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.59
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The IUPAC name of 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one (CID 59946434) is 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The canonical SMILES for 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one is C/C=C\C=C\C=C(C)\C=C\C=C(/C)C(CC1=C(C)C(=O)C(C)CC1(C)C)OC.

What is the InChIKey of 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The InChIKey is VPNQISPJSCNDHH-XBSLOXIDSA-N. The full InChI is InChI=1S/C26H38O2/c1-9-10-11-12-14-19(2)15-13-16-20(3)24(28-8)17-23-22(5)25(27)21(4)18-26(23,6)7/h9-16,21,24H,17-18H2,1-8H3/b10-9-,12-11+,15-13+,19-14+,20-16+.

What are the key properties of 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 382.59 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 59946434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).