[2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C31H52O6 — CID 145411275

About [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411275) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 145411275
• Molecular Formula: C31H52O6
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.38
• IUPAC Name: [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(O)C(=O)OCC(CC)(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(=C)CO
• InChI: InChI=1S/C31H52O6/c1-5-7-8-9-25-10-14-27(15-11-25)28-16-12-26(13-17-28)18-19-31(6-2,22-37-30(35)24(4)33)21-36-29(34)23(3)20-32/h25-28,32-33H,3-22H2,1-2H3
• InChIKey: KTZVEPWOZCXWED-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411275) is [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

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

What is the InChIKey of [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is KTZVEPWOZCXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6/c1-5-7-8-9-25-10-14-27(15-11-25)28-16-12-26(13-17-28)18-19-31(6-2,22-37-30(35)24(4)33)21-36-29(34)23(3)20-32/h25-28,32-33H,3-22H2,1-2H3.

What are the key properties of [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate?

[2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 520.75 g/mol, XLogP of 7.06, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).