[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C43H60O6 — CID 155029900

About [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 155029900) has the molecular formula C43H60O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 155029900
• Molecular Formula: C43H60O6
• Molecular Weight: 672.95 g/mol
• Exact Mass: 672.44
• IUPAC Name: [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(CCc2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1
• InChI: InChI=1S/C43H60O6/c1-5-6-7-8-33-11-17-36(18-12-33)38-23-25-39(26-24-38)37-19-13-34(14-20-37)9-10-35-15-21-40(22-16-35)41(29-48-42(45)31(2)27-44)30-49-43(46)32(3)28-47-4/h13-16,19-22,33,36,38-39,41,44H,2-3,5-12,17-18,23-30H2,1,4H3
• InChIKey: PTACYDAQUZOCHC-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.95
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 155029900) is [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)c1ccc(CCc2ccc(C3CCC(C4CCC(CCCCC)CC4)CC3)cc2)cc1.

What is the InChIKey of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is PTACYDAQUZOCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O6/c1-5-6-7-8-33-11-17-36(18-12-33)38-23-25-39(26-24-38)37-19-13-34(14-20-37)9-10-35-15-21-40(22-16-35)41(29-48-42(45)31(2)27-44)30-49-43(46)32(3)28-47-4/h13-16,19-22,33,36,38-39,41,44H,2-3,5-12,17-18,23-30H2,1,4H3.

What are the key properties of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 672.95 g/mol, XLogP of 9.05, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 155029900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).