2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate

C34H46O7 — CID 163497687

About 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate

2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate (PubChem CID 163497687) has the molecular formula C34H46O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate
• PubChem CID: 163497687
• Molecular Formula: C34H46O7
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.32
• IUPAC Name: 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)cc(OCCOC(=O)C(C)C)c1CCCO
• InChI: InChI=1S/C34H46O7/c1-23(2)33(36)40-19-17-38-31-21-29(28-14-12-27(13-15-28)26-10-8-25(5)9-11-26)22-32(30(31)7-6-16-35)39-18-20-41-34(37)24(3)4/h12-15,21-22,24-26,35H,1,6-11,16-20H2,2-5H3
• InChIKey: CSCJFVIIBUJWGZ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate?

The IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate (CID 163497687) is 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate.

What is the SMILES notation for 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate?

The canonical SMILES for 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(C)CC3)cc2)cc(OCCOC(=O)C(C)C)c1CCCO.

What is the InChIKey of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate?

The InChIKey is CSCJFVIIBUJWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O7/c1-23(2)33(36)40-19-17-38-31-21-29(28-14-12-27(13-15-28)26-10-8-25(5)9-11-26)22-32(30(31)7-6-16-35)39-18-20-41-34(37)24(3)4/h12-15,21-22,24-26,35H,1,6-11,16-20H2,2-5H3.

What are the key properties of 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate?

2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate has a molecular weight of 566.74 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 163497687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).