[(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate

C35H46O3 — CID 12978132

About [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate

[(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate (PubChem CID 12978132) has the molecular formula C35H46O3 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate.

Molecular Properties

• Compound Name: [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate
• PubChem CID: 12978132
• Molecular Formula: C35H46O3
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.34
• IUPAC Name: [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate
• SMILES: CC1=CCC(/C=C/C(C)(C)C(C)OC(=O)c2ccccc2C(=O)c2ccc(C(C)C)cc2C(C)C)C1(C)C
• InChI: InChI=1S/C35H46O3/c1-22(2)26-16-18-29(31(21-26)23(3)4)32(36)28-13-11-12-14-30(28)33(37)38-25(6)34(7,8)20-19-27-17-15-24(5)35(27,9)10/h11-16,18-23,25,27H,17H2,1-10H3/b20-19+
• InChIKey: SCAKRIZGMUXFKA-FMQUCBEESA-N
• XLogP: 9.28
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate?

The IUPAC name of [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate (CID 12978132) is [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate.

What is the SMILES notation for [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate?

The canonical SMILES for [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate is CC1=CCC(/C=C/C(C)(C)C(C)OC(=O)c2ccccc2C(=O)c2ccc(C(C)C)cc2C(C)C)C1(C)C.

What is the InChIKey of [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate?

The InChIKey is SCAKRIZGMUXFKA-FMQUCBEESA-N. The full InChI is InChI=1S/C35H46O3/c1-22(2)26-16-18-29(31(21-26)23(3)4)32(36)28-13-11-12-14-30(28)33(37)38-25(6)34(7,8)20-19-27-17-15-24(5)35(27,9)10/h11-16,18-23,25,27H,17H2,1-10H3/b20-19+.

What are the key properties of [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate?

[(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate has a molecular weight of 514.75 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate is sourced from PubChem (CID 12978132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).