[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C29H34O6 — CID 18178581

About [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18178581) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 18178581
• Molecular Formula: C29H34O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.24
• IUPAC Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC)cc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C29H34O6/c1-9-10-20-17-21(24(33-8)18-25(20)35-27(32)29(5,6)7)13-16-23(30)19-11-14-22(15-12-19)34-26(31)28(2,3)4/h9,11-18H,1,10H2,2-8H3/b16-13+
• InChIKey: TVDZOWJRCGQJAL-DTQAZKPQSA-N
• XLogP: 6.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.22
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-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18178581) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC)cc1OC(=O)C(C)(C)C.

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

The InChIKey is TVDZOWJRCGQJAL-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H34O6/c1-9-10-20-17-21(24(33-8)18-25(20)35-27(32)29(5,6)7)13-16-23(30)19-11-14-22(15-12-19)34-26(31)28(2,3)4/h9,11-18H,1,10H2,2-8H3/b16-13+.

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

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 478.59 g/mol, XLogP of 6.22, 8 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-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).