[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C41H52O5 — CID 153304360

About [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 153304360) has the molecular formula C41H52O5 and a molecular weight of 624.86 g/mol. Its IUPAC name is [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• PubChem CID: 153304360
• Molecular Formula: C41H52O5
• Molecular Weight: 624.86 g/mol
• Exact Mass: 624.38
• IUPAC Name: [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• SMILES: C=C(C)C(=O)OCC(CCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(CC)c2)cc1)COC(=O)C(=C)C(C)(C)O
• InChI: InChI=1S/C41H52O5/c1-8-10-11-13-31-18-22-36(23-19-31)38-25-24-37(26-34(38)9-2)35-20-16-32(17-21-35)14-12-15-33(27-45-39(42)29(3)4)28-46-40(43)30(5)41(6,7)44/h16-26,33,44H,3,5,8-15,27-28H2,1-2,4,6-7H3
• InChIKey: XMCJFJUSZNUQHZ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.86
LogP ≤ 5	9.24
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 [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The IUPAC name of [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 153304360) is [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

What is the SMILES notation for [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The canonical SMILES for [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C)C(=O)OCC(CCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(CC)c2)cc1)COC(=O)C(=C)C(C)(C)O.

What is the InChIKey of [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The InChIKey is XMCJFJUSZNUQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O5/c1-8-10-11-13-31-18-22-36(23-19-31)38-25-24-37(26-34(38)9-2)35-20-16-32(17-21-35)14-12-15-33(27-45-39(42)29(3)4)28-46-40(43)30(5)41(6,7)44/h16-26,33,44H,3,5,8-15,27-28H2,1-2,4,6-7H3.

What are the key properties of [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 624.86 g/mol, XLogP of 9.24, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 153304360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).