[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate

C41H52O5 — CID 138529283

About [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate

[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529283) has the molecular formula C41H52O5 and a molecular weight of 624.86 g/mol. Its IUPAC name is [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 138529283
• Molecular Formula: C41H52O5
• Molecular Weight: 624.86 g/mol
• Exact Mass: 624.38
• IUPAC Name: [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCC(COC=O)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)cc3)c(C)c2)CC1
• InChI: InChI=1S/C41H52O5/c1-5-7-8-9-32-16-19-38(25-31(32)6-2)34-14-17-36(18-15-34)40-21-20-37(24-29(40)3)33-10-12-35(13-11-33)39(27-45-28-43)22-23-46-41(44)30(4)26-42/h14-21,24-25,28,33,35,39,42H,4-13,22-23,26-27H2,1-3H3
• InChIKey: TWYAZWYSYUJREG-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.86
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529283) is [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCC(COC=O)C1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)cc3)c(C)c2)CC1.

What is the InChIKey of [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is TWYAZWYSYUJREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O5/c1-5-7-8-9-32-16-19-38(25-31(32)6-2)34-14-17-36(18-15-34)40-21-20-37(24-29(40)3)33-10-12-35(13-11-33)39(27-45-28-43)22-23-46-41(44)30(4)26-42/h14-21,24-25,28,33,35,39,42H,4-13,22-23,26-27H2,1-3H3.

What are the key properties of [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate?

[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 624.86 g/mol, XLogP of 9.17, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).