[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate

C35H62O6 — CID 139524848

About [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate

[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 139524848) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 139524848
• Molecular Formula: C35H62O6
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.45
• IUPAC Name: [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCCC(CCOC(=O)C(C)(C)CO)CC1CCC(OCCCC2CCC(CCCCC)CC2)CC1
• InChI: InChI=1S/C35H62O6/c1-6-7-8-10-28-12-14-29(15-13-28)11-9-22-39-32-18-16-30(17-19-32)25-31(20-23-40-33(37)27(2)3)21-24-41-34(38)35(4,5)26-36/h28-32,36H,2,6-26H2,1,3-5H3
• InChIKey: YXFWLSJDMJTNDG-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	8.20
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 [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

The IUPAC name of [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate (CID 139524848) is [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate.

What is the SMILES notation for [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

The canonical SMILES for [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate is C=C(C)C(=O)OCCC(CCOC(=O)C(C)(C)CO)CC1CCC(OCCCC2CCC(CCCCC)CC2)CC1.

What is the InChIKey of [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

The InChIKey is YXFWLSJDMJTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O6/c1-6-7-8-10-28-12-14-29(15-13-28)11-9-22-39-32-18-16-30(17-19-32)25-31(20-23-40-33(37)27(2)3)21-24-41-34(38)35(4,5)26-36/h28-32,36H,2,6-26H2,1,3-5H3.

What are the key properties of [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 578.88 g/mol, XLogP of 8.20, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 139524848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).