[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate

C39H60O6 — CID 149296614

About [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate (PubChem CID 149296614) has the molecular formula C39H60O6 and a molecular weight of 624.90 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
• PubChem CID: 149296614
• Molecular Formula: C39H60O6
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.44
• IUPAC Name: [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)COCC(C)O
• InChI: InChI=1S/C39H60O6/c1-6-7-8-9-31-12-16-34(17-13-31)36-20-22-37(23-21-36)35-18-14-32(15-19-35)10-11-33(26-44-38(41)28(2)3)27-45-39(42)29(4)24-43-25-30(5)40/h14-15,18-19,30-31,33-34,36-37,40H,2,4,6-13,16-17,20-27H2,1,3,5H3
• InChIKey: XVXHNYOMYHDQOQ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	8.51
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 [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate?

The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate (CID 149296614) is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate.

What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate?

The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)COCC(C)O.

What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate?

The InChIKey is XVXHNYOMYHDQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O6/c1-6-7-8-9-31-12-16-34(17-13-31)36-20-22-37(23-21-36)35-18-14-32(15-19-35)10-11-33(26-44-38(41)28(2)3)27-45-39(42)29(4)24-43-25-30(5)40/h14-15,18-19,30-31,33-34,36-37,40H,2,4,6-13,16-17,20-27H2,1,3,5H3.

What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate?

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate has a molecular weight of 624.90 g/mol, XLogP of 8.51, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate is sourced from PubChem (CID 149296614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).