[4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C32H44O5 — CID 18178196

About [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18178196) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 18178196
• Molecular Formula: C32H44O5
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.32
• IUPAC Name: [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)Oc1ccc(C(C)(C)C)c(OC(C)(C)C)c1/C=C/C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C32H44O5/c1-29(2,3)24-18-20-26(36-31(7,8)9)23(27(24)37-32(10,11)12)17-19-25(33)21-13-15-22(16-14-21)35-28(34)30(4,5)6/h13-20H,1-12H3/b19-17+
• InChIKey: ZPXOSSWQBYFGNH-HTXNQAPBSA-N
• XLogP: 8.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18178196) is [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)Oc1ccc(C(C)(C)C)c(OC(C)(C)C)c1/C=C/C(=O)c1ccc(OC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ZPXOSSWQBYFGNH-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H44O5/c1-29(2,3)24-18-20-26(36-31(7,8)9)23(27(24)37-32(10,11)12)17-19-25(33)21-13-15-22(16-14-21)35-28(34)30(4,5)6/h13-20H,1-12H3/b19-17+.

What are the key properties of [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 508.70 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).