[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate

C34H58O5 — CID 146784418

About [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate (PubChem CID 146784418) has the molecular formula C34H58O5 and a molecular weight of 546.83 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate.

Molecular Properties

• Compound Name: [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
• PubChem CID: 146784418
• Molecular Formula: C34H58O5
• Molecular Weight: 546.83 g/mol
• Exact Mass: 546.43
• IUPAC Name: [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
• SMILES: C=C(C)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(=C)C(O)(CC)CC
• InChI: InChI=1S/C34H58O5/c1-7-10-11-12-27-15-19-30(20-16-27)31-21-17-28(18-22-31)13-14-29(23-38-32(35)25(4)5)24-39-33(36)26(6)34(37,8-2)9-3/h27-31,37H,4,6-24H2,1-3,5H3
• InChIKey: RUHRFTNXHBPAPN-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	8.35
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-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate?

The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate (CID 146784418) is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate.

What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate?

The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate is C=C(C)C(=O)OCC(CCC1CCC(C2CCC(CCCCC)CC2)CC1)COC(=O)C(=C)C(O)(CC)CC.

What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate?

The InChIKey is RUHRFTNXHBPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O5/c1-7-10-11-12-27-15-19-30(20-16-27)31-21-17-28(18-22-31)13-14-29(23-38-32(35)25(4)5)24-39-33(36)26(6)34(37,8-2)9-3/h27-31,37H,4,6-24H2,1-3,5H3.

What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate?

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate has a molecular weight of 546.83 g/mol, XLogP of 8.35, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 146784418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).