[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C35H38O10 — CID 167268752

About [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 167268752) has the molecular formula C35H38O10 and a molecular weight of 618.68 g/mol. Its IUPAC name is [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

• Compound Name: [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• PubChem CID: 167268752
• Molecular Formula: C35H38O10
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.25
• IUPAC Name: [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3=CCC(OCCCCOC(=O)C=C)C=C3)cc2C)cc1
• InChI: InChI=1S/C35H38O10/c1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)5-2/h4-5,10-14,16-19,24,28H,1-2,6-9,15,20-23H2,3H3
• InChIKey: XJADRPZKIGQOSA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The IUPAC name of [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 167268752) is [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

What is the SMILES notation for [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The canonical SMILES for [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3=CCC(OCCCCOC(=O)C=C)C=C3)cc2C)cc1.

What is the InChIKey of [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

The InChIKey is XJADRPZKIGQOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O10/c1-4-32(36)42-22-8-6-20-40-28-14-10-26(11-15-28)34(38)44-30-18-19-31(25(3)24-30)45-35(39)27-12-16-29(17-13-27)41-21-7-9-23-43-33(37)5-2/h4-5,10-14,16-19,24,28H,1-2,6-9,15,20-23H2,3H3.

What are the key properties of [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?

[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 618.68 g/mol, XLogP of 5.79, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 167268752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).