[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C33H40O6 — CID 18178617

About [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18178617) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 18178617
• Molecular Formula: C33H40O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.28
• IUPAC Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)c(CC=C)c1OC(=O)C(C)(C)C
• InChI: InChI=1S/C33H40O6/c1-10-13-23-21-24(28(37-12-3)26(14-11-2)29(23)39-31(36)33(7,8)9)17-20-27(34)22-15-18-25(19-16-22)38-30(35)32(4,5)6/h10-11,15-21H,1-2,12-14H2,3-9H3/b20-17+
• InChIKey: STQOJPLBJGSYOB-LVZFUZTISA-N
• XLogP: 7.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18178617) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)c(CC=C)c1OC(=O)C(C)(C)C.

What is the InChIKey of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is STQOJPLBJGSYOB-LVZFUZTISA-N. The full InChI is InChI=1S/C33H40O6/c1-10-13-23-21-24(28(37-12-3)26(14-11-2)29(23)39-31(36)33(7,8)9)17-20-27(34)22-15-18-25(19-16-22)38-30(35)32(4,5)6/h10-11,15-21H,1-2,12-14H2,3-9H3/b20-17+.

What are the key properties of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 532.68 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).