[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate

C32H56O5 — CID 138529447

About [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate

[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate (PubChem CID 138529447) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate
• PubChem CID: 138529447
• Molecular Formula: C32H56O5
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.41
• IUPAC Name: [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate
• SMILES: C=C(CO)C(=O)OCC(C)(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(C)(C)C
• InChI: InChI=1S/C32H56O5/c1-7-8-9-10-25-11-15-27(16-12-25)28-17-13-26(14-18-28)19-20-32(6,22-36-29(34)24(2)21-33)23-37-30(35)31(3,4)5/h25-28,33H,2,7-23H2,1,3-6H3
• InChIKey: NVSBSXODPIAZRE-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	7.65
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 [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate (CID 138529447) is [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate is C=C(CO)C(=O)OCC(C)(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(C)(C)C.

What is the InChIKey of [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate?

The InChIKey is NVSBSXODPIAZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O5/c1-7-8-9-10-25-11-15-27(16-12-25)28-17-13-26(14-18-28)19-20-32(6,22-36-29(34)24(2)21-33)23-37-30(35)31(3,4)5/h25-28,33H,2,7-23H2,1,3-6H3.

What are the key properties of [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate?

[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate has a molecular weight of 520.80 g/mol, XLogP of 7.65, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138529447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).