[2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate

C32H42O6 — CID 146668761

About [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate

[2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 146668761) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 146668761
• Molecular Formula: C32H42O6
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.30
• IUPAC Name: [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate
• SMILES: C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)CO)c(C3CCC(CC)CC3)c2)c(CC)c1
• InChI: InChI=1S/C32H42O6/c1-7-22-9-11-24(12-10-22)28-18-25(13-16-29(28)38-31(35)32(4,5)20-33)27-15-14-26(17-23(27)8-2)37-30(34)21(3)19-36-6/h13-18,22,24,33H,3,7-12,19-20H2,1-2,4-6H3
• InChIKey: SOMWLOUDGBIGHE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate?

The IUPAC name of [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate (CID 146668761) is [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate.

What is the SMILES notation for [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate?

The canonical SMILES for [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)CO)c(C3CCC(CC)CC3)c2)c(CC)c1.

What is the InChIKey of [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate?

The InChIKey is SOMWLOUDGBIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-7-22-9-11-24(12-10-22)28-18-25(13-16-29(28)38-31(35)32(4,5)20-33)27-15-14-26(17-23(27)8-2)37-30(34)21(3)19-36-6/h13-18,22,24,33H,3,7-12,19-20H2,1-2,4-6H3.

What are the key properties of [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate?

[2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 522.68 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethylcyclohexyl)-4-[2-ethyl-4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 146668761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).