2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C23H35ClO2 — CID 145002008

About 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 145002008) has the molecular formula C23H35ClO2 and a molecular weight of 378.98 g/mol. Its IUPAC name is 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
• PubChem CID: 145002008
• Molecular Formula: C23H35ClO2
• Molecular Weight: 378.98 g/mol
• Exact Mass: 378.23
• IUPAC Name: 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
• SMILES: COC1=C(Cl)C(=O)CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C
• InChI: InChI=1S/C23H35ClO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-15-21(25)22(24)23(26-6)19(20)5/h9,11,13,19-20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
• InChIKey: IJHASZZQWAYYFB-OUBUNXTGSA-N
• XLogP: 7.12
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.98
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

The IUPAC name of 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 145002008) is 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

What is the SMILES notation for 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

The canonical SMILES for 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=C(Cl)C(=O)CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C.

What is the InChIKey of 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

The InChIKey is IJHASZZQWAYYFB-OUBUNXTGSA-N. The full InChI is InChI=1S/C23H35ClO2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-15-21(25)22(24)23(26-6)19(20)5/h9,11,13,19-20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+.

What are the key properties of 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 378.98 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 145002008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).