[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate

C41H52O7 — CID 163872404

About [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate

[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate (PubChem CID 163872404) has the molecular formula C41H52O7 and a molecular weight of 656.86 g/mol. Its IUPAC name is [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
• PubChem CID: 163872404
• Molecular Formula: C41H52O7
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.37
• IUPAC Name: [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate
• SMILES: C=CC(=O)CC1CCC(C(=O)Oc2ccc(CCc3ccc(OC(=O)C4CCC(CCCCCCOC(=O)C=C)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C41H52O7/c1-3-36(42)29-33-14-22-35(23-15-33)41(45)48-38-26-18-32(19-27-38)11-10-31-16-24-37(25-17-31)47-40(44)34-20-12-30(13-21-34)9-7-5-6-8-28-46-39(43)4-2/h3-4,16-19,24-27,30,33-35H,1-2,5-15,20-23,28-29H2
• InChIKey: KBDVRSNDZZOYTG-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate (CID 163872404) is [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate is C=CC(=O)CC1CCC(C(=O)Oc2ccc(CCc3ccc(OC(=O)C4CCC(CCCCCCOC(=O)C=C)CC4)cc3)cc2)CC1.

What is the InChIKey of [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate?

The InChIKey is KBDVRSNDZZOYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O7/c1-3-36(42)29-33-14-22-35(23-15-33)41(45)48-38-26-18-32(19-27-38)11-10-31-16-24-37(25-17-31)47-40(44)34-20-12-30(13-21-34)9-7-5-6-8-28-46-39(43)4-2/h3-4,16-19,24-27,30,33-35H,1-2,5-15,20-23,28-29H2.

What are the key properties of [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate?

[4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate has a molecular weight of 656.86 g/mol, XLogP of 8.72, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-(2-oxobut-3-enyl)cyclohexanecarbonyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 163872404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).