[4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C30H38O6 — CID 18178084

About [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178084) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 18178084
• Molecular Formula: C30H38O6
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.27
• IUPAC Name: [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: C=CCc1ccc(OC(C)C)c(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC(C)C
• InChI: InChI=1S/C30H38O6/c1-9-10-23-13-18-27(35-20(2)3)25(28(23)36-21(4)5)16-17-26(31)22-11-14-24(15-12-22)33-19-34-29(32)30(6,7)8/h9,11-18,20-21H,1,10,19H2,2-8H3/b17-16+
• InChIKey: GBEBNKYTZFNUDL-WUKNDPDISA-N
• XLogP: 6.81
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178084) is [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is C=CCc1ccc(OC(C)C)c(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC(C)C.

What is the InChIKey of [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is GBEBNKYTZFNUDL-WUKNDPDISA-N. The full InChI is InChI=1S/C30H38O6/c1-9-10-23-13-18-27(35-20(2)3)25(28(23)36-21(4)5)16-17-26(31)22-11-14-24(15-12-22)33-19-34-29(32)30(6,7)8/h9,11-18,20-21H,1,10,19H2,2-8H3/b17-16+.

What are the key properties of [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 494.63 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).