[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

C31H40O5 — CID 134245227

About [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245227) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245227
• Molecular Formula: C31H40O5
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.29
• IUPAC Name: [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCc2ccc(CCCCC)cc2)c(C)c1
• InChI: InChI=1S/C31H40O5/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-17-28(18-23(27)4)29(20-35-30(33)22(2)3)21-36-31(34)24(5)19-32/h10-13,16-18,29,32H,2,5-9,14-15,19-21H2,1,3-4H3
• InChIKey: SZPVRDLRYLWQCF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245227) is [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(CCc2ccc(CCCCC)cc2)c(C)c1.

What is the InChIKey of [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is SZPVRDLRYLWQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-17-28(18-23(27)4)29(20-35-30(33)22(2)3)21-36-31(34)24(5)19-32/h10-13,16-18,29,32H,2,5-9,14-15,19-21H2,1,3-4H3.

What are the key properties of [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 492.66 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).