[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate

C36H38O9 — CID 145268305

About [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate

[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate (PubChem CID 145268305) has the molecular formula C36H38O9 and a molecular weight of 614.69 g/mol. Its IUPAC name is [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate
• PubChem CID: 145268305
• Molecular Formula: C36H38O9
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.25
• IUPAC Name: [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate
• SMILES: C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCO/C(C=C)=C\CC)cc3)cc2C)cc1
• InChI: InChI=1S/C36H38O9/c1-5-10-29(6-2)40-21-8-22-41-30-15-11-27(12-16-30)35(38)44-32-19-20-33(26(4)25-32)45-36(39)28-13-17-31(18-14-28)42-23-9-24-43-34(37)7-3/h6-7,10-20,25H,2-3,5,8-9,21-24H2,1,4H3/b29-10-
• InChIKey: OHYHBJMENZOKJL-DANHRZQXSA-N
• XLogP: 7.20
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate?

The IUPAC name of [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate (CID 145268305) is [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate.

What is the SMILES notation for [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate?

The canonical SMILES for [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCO/C(C=C)=C\CC)cc3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate?

The InChIKey is OHYHBJMENZOKJL-DANHRZQXSA-N. The full InChI is InChI=1S/C36H38O9/c1-5-10-29(6-2)40-21-8-22-41-30-15-11-27(12-16-30)35(38)44-32-19-20-33(26(4)25-32)45-36(39)28-13-17-31(18-14-28)42-23-9-24-43-34(37)7-3/h6-7,10-20,25H,2-3,5,8-9,21-24H2,1,4H3/b29-10-.

What are the key properties of [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate?

[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate has a molecular weight of 614.69 g/mol, XLogP of 7.20, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate is sourced from PubChem (CID 145268305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).