[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C35H44O7 — CID 100941742

About [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 100941742) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 100941742
• Molecular Formula: C35H44O7
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.31
• IUPAC Name: [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1
• InChI: InChI=1S/C35H44O7/c1-5-33(36)40-23-9-7-6-8-22-39-29-18-14-28(15-19-29)35(38)41-30-16-11-27(12-17-30)13-21-34(37)42-32-24-26(4)10-20-31(32)25(2)3/h5,11-19,21,25-26,31-32H,1,6-10,20,22-24H2,2-4H3/b21-13+
• InChIKey: BNEGPPRJTXBXHV-FYJGNVAPSA-N
• XLogP: 7.59
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	7.59
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-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 100941742) is [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC3CC(C)CCC3C(C)C)cc2)cc1.

What is the InChIKey of [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is BNEGPPRJTXBXHV-FYJGNVAPSA-N. The full InChI is InChI=1S/C35H44O7/c1-5-33(36)40-23-9-7-6-8-22-39-29-18-14-28(15-19-29)35(38)41-30-16-11-27(12-17-30)13-21-34(37)42-32-24-26(4)10-20-31(32)25(2)3/h5,11-19,21,25-26,31-32H,1,6-10,20,22-24H2,2-4H3/b21-13+.

What are the key properties of [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 576.73 g/mol, XLogP of 7.59, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 100941742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).