[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate

C51H68O10 — CID 153438758

About [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate

[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate (PubChem CID 153438758) has the molecular formula C51H68O10 and a molecular weight of 841.10 g/mol. Its IUPAC name is [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate.

Molecular Properties

• Compound Name: [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
• PubChem CID: 153438758
• Molecular Formula: C51H68O10
• Molecular Weight: 841.10 g/mol
• Exact Mass: 840.48
• IUPAC Name: [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCCCCCCCC)OC(=O)C=C)cc3)cc2C)cc1
• InChI: InChI=1S/C51H68O10/c1-5-8-9-10-11-14-17-20-23-26-49(61-48(53)7-3)58-44-33-29-41(30-34-44)50(54)59-45-35-36-46(40(4)39-45)60-51(55)42-27-31-43(32-28-42)56-37-24-21-18-15-12-13-16-19-22-25-38-57-47(52)6-2/h6-7,27-36,39,49H,2-3,5,8-26,37-38H2,1,4H3
• InChIKey: XZYGUOCQBUHJKF-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.10
LogP ≤ 5	12.80
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': 'het-C-het_not_in_ring', '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-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?

The IUPAC name of [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate (CID 153438758) is [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate.

What is the SMILES notation for [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?

The canonical SMILES for [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCCCCCCCC)OC(=O)C=C)cc3)cc2C)cc1.

What is the InChIKey of [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?

The InChIKey is XZYGUOCQBUHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68O10/c1-5-8-9-10-11-14-17-20-23-26-49(61-48(53)7-3)58-44-33-29-41(30-34-44)50(54)59-45-35-36-46(40(4)39-45)60-51(55)42-27-31-43(32-28-42)56-37-24-21-18-15-12-13-16-19-22-25-38-57-47(52)6-2/h6-7,27-36,39,49H,2-3,5,8-26,37-38H2,1,4H3.

What are the key properties of [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate?

[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate has a molecular weight of 841.10 g/mol, XLogP of 12.80, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate is sourced from PubChem (CID 153438758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).