[2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate

C39H42O12 — CID 146495966

About [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate

[2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate (PubChem CID 146495966) has the molecular formula C39H42O12 and a molecular weight of 702.75 g/mol. Its IUPAC name is [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate.

Molecular Properties

• Compound Name: [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate
• PubChem CID: 146495966
• Molecular Formula: C39H42O12
• Molecular Weight: 702.75 g/mol
• Exact Mass: 702.27
• IUPAC Name: [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate
• SMILES: C=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)CC)cc3)c(C)c2)cc1
• InChI: InChI=1S/C39H42O12/c1-4-31(40)11-7-6-8-23-47-38(44)49-32-17-13-29(14-18-32)34(41)26-28-12-21-35(27(3)25-28)51-37(43)30-15-19-33(20-16-30)50-39(45)48-24-10-9-22-46-36(42)5-2/h4,12-21,25H,1,5-11,22-24,26H2,2-3H3
• InChIKey: ISGLTNXUXGQGEK-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate?

The IUPAC name of [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate (CID 146495966) is [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate.

What is the SMILES notation for [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate?

The canonical SMILES for [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate is C=CC(=O)CCCCCOC(=O)Oc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)CC)cc3)c(C)c2)cc1.

What is the InChIKey of [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate?

The InChIKey is ISGLTNXUXGQGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O12/c1-4-31(40)11-7-6-8-23-47-38(44)49-32-17-13-29(14-18-32)34(41)26-28-12-21-35(27(3)25-28)51-37(43)30-15-19-33(20-16-30)50-39(45)48-24-10-9-22-46-36(42)5-2/h4,12-21,25H,1,5-11,22-24,26H2,2-3H3.

What are the key properties of [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate?

[2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate has a molecular weight of 702.75 g/mol, XLogP of 7.72, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate is sourced from PubChem (CID 146495966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).