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

C32H42O6 — CID 18178713

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

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18178713) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 18178713
• Molecular Formula: C32H42O6
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.30
• IUPAC Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CCCOc1c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(CC)c(OC(=O)C(C)(C)C)c1CC
• InChI: InChI=1S/C32H42O6/c1-10-19-36-27-23(20-21(11-2)28(25(27)12-3)38-30(35)32(7,8)9)15-18-26(33)22-13-16-24(17-14-22)37-29(34)31(4,5)6/h13-18,20H,10-12,19H2,1-9H3/b18-15+
• InChIKey: XLKUAKGIGZAKAO-OBGWFSINSA-N
• XLogP: 7.40
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18178713) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCCOc1c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(CC)c(OC(=O)C(C)(C)C)c1CC.

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

The InChIKey is XLKUAKGIGZAKAO-OBGWFSINSA-N. The full InChI is InChI=1S/C32H42O6/c1-10-19-36-27-23(20-21(11-2)28(25(27)12-3)38-30(35)32(7,8)9)15-18-26(33)22-13-16-24(17-14-22)37-29(34)31(4,5)6/h13-18,20H,10-12,19H2,1-9H3/b18-15+.

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

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 522.68 g/mol, XLogP of 7.40, 10 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)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).