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

C24H37ClO3 — CID 118674430

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

3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674430) has the molecular formula C24H37ClO3 and a molecular weight of 409.01 g/mol. Its IUPAC name is 3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
• PubChem CID: 118674430
• Molecular Formula: C24H37ClO3
• Molecular Weight: 409.01 g/mol
• Exact Mass: 408.24
• IUPAC Name: 3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
• SMILES: COC1(OC)C(Cl)=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C
• InChI: InChI=1S/C24H37ClO3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-20(5)24(27-6,28-7)23(25)16-22(21)26/h10,12,14,16,20-21H,8-9,11,13,15H2,1-7H3/b18-12+,19-14+
• InChIKey: BKBQWYRLYZJEBM-IJNKXORISA-N
• XLogP: 6.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.01
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674430) is 3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

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

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

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

The InChIKey is BKBQWYRLYZJEBM-IJNKXORISA-N. The full InChI is InChI=1S/C24H37ClO3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-20(5)24(27-6,28-7)23(25)16-22(21)26/h10,12,14,16,20-21H,8-9,11,13,15H2,1-7H3/b18-12+,19-14+.

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

3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 409.01 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4,4-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).