2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one

C30H45ClO — CID 143532772

About 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one

2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one (PubChem CID 143532772) has the molecular formula C30H45ClO and a molecular weight of 457.14 g/mol. Its IUPAC name is 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one
• PubChem CID: 143532772
• Molecular Formula: C30H45ClO
• Molecular Weight: 457.14 g/mol
• Exact Mass: 456.32
• IUPAC Name: 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one
• SMILES: C=C1C(C)=C(C)C(=O)C(CCC(C)(Cl)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1C
• InChI: InChI=1S/C30H45ClO/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(9,31)20-18-28-26(7)24(5)25(6)27(8)29(28)32/h13,15,17H,5,10-12,14,16,18-20H2,1-4,6-9H3/b22-15+,23-17+
• InChIKey: BHOBSLAPASBZGM-YYZDAUDSSA-N
• XLogP: 9.76
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.14
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one?

The IUPAC name of 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one (CID 143532772) is 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one?

The canonical SMILES for 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one is C=C1C(C)=C(C)C(=O)C(CCC(C)(Cl)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1C.

What is the InChIKey of 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one?

The InChIKey is BHOBSLAPASBZGM-YYZDAUDSSA-N. The full InChI is InChI=1S/C30H45ClO/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(9,31)20-18-28-26(7)24(5)25(6)27(8)29(28)32/h13,15,17H,5,10-12,14,16,18-20H2,1-4,6-9H3/b22-15+,23-17+.

What are the key properties of 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one?

2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one has a molecular weight of 457.14 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E,10E)-3-chloro-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethyl-4-methylidenecyclohexa-2,5-dien-1-one is sourced from PubChem (CID 143532772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).