[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate

C40H56O4 — CID 134245202

About [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate

[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate (PubChem CID 134245202) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
• PubChem CID: 134245202
• Molecular Formula: C40H56O4
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.42
• IUPAC Name: [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CCOC(=C)C(=C)CO)CC1CCC(c2ccc(-c3ccc(CCCCC)c(C)c3)c(CC)c2)CC1
• InChI: InChI=1S/C40H56O4/c1-8-10-11-12-35-17-18-38(23-29(35)5)39-20-19-37(25-34(39)9-2)36-15-13-32(14-16-36)24-33(27-44-40(42)28(3)4)21-22-43-31(7)30(6)26-41/h17-20,23,25,32-33,36,41H,3,6-16,21-22,24,26-27H2,1-2,4-5H3
• InChIKey: NBVQHTAYQAFBNI-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate (CID 134245202) is [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCOC(=C)C(=C)CO)CC1CCC(c2ccc(-c3ccc(CCCCC)c(C)c3)c(CC)c2)CC1.

What is the InChIKey of [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate?

The InChIKey is NBVQHTAYQAFBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O4/c1-8-10-11-12-35-17-18-38(23-29(35)5)39-20-19-37(25-34(39)9-2)36-15-13-32(14-16-36)24-33(27-44-40(42)28(3)4)21-22-43-31(7)30(6)26-41/h17-20,23,25,32-33,36,41H,3,6-16,21-22,24,26-27H2,1-2,4-5H3.

What are the key properties of [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate?

[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate has a molecular weight of 600.88 g/mol, XLogP of 9.83, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134245202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).