[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate

C41H56O5 — CID 148984226

About [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate (PubChem CID 148984226) has the molecular formula C41H56O5 and a molecular weight of 628.89 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
• PubChem CID: 148984226
• Molecular Formula: C41H56O5
• Molecular Weight: 628.89 g/mol
• Exact Mass: 628.41
• IUPAC Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)C(C)O)c1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1
• InChI: InChI=1S/C41H56O5/c1-6-7-8-9-31-10-12-32(13-11-31)33-14-16-34(17-15-33)35-18-20-36(21-19-35)37-22-24-38(25-23-37)39(26-45-40(43)28(2)3)27-46-41(44)29(4)30(5)42/h18-25,30-34,39,42H,2,4,6-17,26-27H2,1,3,5H3
• InChIKey: PWIUFHMABJZPCB-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.89
LogP ≤ 5	9.70
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 [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate?

The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate (CID 148984226) is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate.

What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate?

The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C(C)O)c1ccc(-c2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1.

What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate?

The InChIKey is PWIUFHMABJZPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O5/c1-6-7-8-9-31-10-12-32(13-11-31)33-14-16-34(17-15-33)35-18-20-36(21-19-35)37-22-24-38(25-23-37)39(26-45-40(43)28(2)3)27-46-41(44)29(4)30(5)42/h18-25,30-34,39,42H,2,4,6-17,26-27H2,1,3,5H3.

What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate?

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate has a molecular weight of 628.89 g/mol, XLogP of 9.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 148984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).