[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate

C40H44O9 — CID 154620091

About [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate

[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate (PubChem CID 154620091) has the molecular formula C40H44O9 and a molecular weight of 668.78 g/mol. Its IUPAC name is [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate.

Molecular Properties

• Compound Name: [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
• PubChem CID: 154620091
• Molecular Formula: C40H44O9
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.30
• IUPAC Name: [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
• SMILES: C=C(C)C(=C)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCCCCOC(=O)C(=C)C)cc3)c(C)c2)cc1
• InChI: InChI=1S/C40H44O9/c1-28(2)31(6)44-23-7-8-24-46-35-18-14-33(15-19-35)40(43)48-36-20-21-37(30(5)27-36)49-38(41)22-13-32-11-16-34(17-12-32)45-25-9-10-26-47-39(42)29(3)4/h11-22,27H,1,3,6-10,23-26H2,2,4-5H3/b22-13+
• InChIKey: UTNPHYVEVDKPCQ-LPYMAVHISA-N
• XLogP: 8.38
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	8.38
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-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate?

The IUPAC name of [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate (CID 154620091) is [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate.

What is the SMILES notation for [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate?

The canonical SMILES for [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate is C=C(C)C(=C)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCCCCOC(=O)C(=C)C)cc3)c(C)c2)cc1.

What is the InChIKey of [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate?

The InChIKey is UTNPHYVEVDKPCQ-LPYMAVHISA-N. The full InChI is InChI=1S/C40H44O9/c1-28(2)31(6)44-23-7-8-24-46-35-18-14-33(15-19-35)40(43)48-36-20-21-37(30(5)27-36)49-38(41)22-13-32-11-16-34(17-12-32)45-25-9-10-26-47-39(42)29(3)4/h11-22,27H,1,3,6-10,23-26H2,2,4-5H3/b22-13+.

What are the key properties of [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate?

[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate has a molecular weight of 668.78 g/mol, XLogP of 8.38, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate is sourced from PubChem (CID 154620091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).