methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate

C32H38O9 — CID 177249040

About methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate

methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate (PubChem CID 177249040) has the molecular formula C32H38O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate
• PubChem CID: 177249040
• Molecular Formula: C32H38O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.25
• IUPAC Name: methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate
• SMILES: C=CCOc1cc(OC)c(C(OC(=O)/C=C/c2ccc(OCC=C)c(OCC=C)c2)C(C)(C)C(=O)OC)c(OC)c1
• InChI: InChI=1S/C32H38O9/c1-9-16-38-23-20-26(35-6)29(27(21-23)36-7)30(32(4,5)31(34)37-8)41-28(33)15-13-22-12-14-24(39-17-10-2)25(19-22)40-18-11-3/h9-15,19-21,30H,1-3,16-18H2,4-8H3/b15-13+
• InChIKey: VLLRAFAQZHVPQZ-FYWRMAATSA-N
• XLogP: 5.90
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate (CID 177249040) is methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate is C=CCOc1cc(OC)c(C(OC(=O)/C=C/c2ccc(OCC=C)c(OCC=C)c2)C(C)(C)C(=O)OC)c(OC)c1.

What is the InChIKey of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate?

The InChIKey is VLLRAFAQZHVPQZ-FYWRMAATSA-N. The full InChI is InChI=1S/C32H38O9/c1-9-16-38-23-20-26(35-6)29(27(21-23)36-7)30(32(4,5)31(34)37-8)41-28(33)15-13-22-12-14-24(39-17-10-2)25(19-22)40-18-11-3/h9-15,19-21,30H,1-3,16-18H2,4-8H3/b15-13+.

What are the key properties of methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate?

methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 566.65 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(2,6-dimethoxy-4-prop-2-enoxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 177249040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).