[4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C31H36O6 — CID 91142429

About [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 91142429) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 91142429
• Molecular Formula: C31H36O6
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.25
• IUPAC Name: [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C=C3C(=O)[C@H](C(C)C)CC[C@@H]3C)cc2)cc1
• InChI: InChI=1S/C31H36O6/c1-5-29(32)36-19-7-6-18-35-25-15-11-24(12-16-25)31(34)37-26-13-9-23(10-14-26)20-28-22(4)8-17-27(21(2)3)30(28)33/h5,9-16,20-22,27H,1,6-8,17-19H2,2-4H3/t22-,27-/m0/s1
• InChIKey: KILBYZQZXSDUEG-CUNXSJBXSA-N
• XLogP: 6.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 91142429) is [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C=C3C(=O)[C@H](C(C)C)CC[C@@H]3C)cc2)cc1.

What is the InChIKey of [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is KILBYZQZXSDUEG-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H36O6/c1-5-29(32)36-19-7-6-18-35-25-15-11-24(12-16-25)31(34)37-26-13-9-23(10-14-26)20-28-22(4)8-17-27(21(2)3)30(28)33/h5,9-16,20-22,27H,1,6-8,17-19H2,2-4H3/t22-,27-/m0/s1.

What are the key properties of [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

[4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 504.62 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 91142429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).