2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

C40H56O7 — CID 134193629

About 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate

2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193629) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 134193629
• Molecular Formula: C40H56O7
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.40
• IUPAC Name: 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2C)c(OCCOC(=O)C(=C)C)cc1CCCCO
• InChI: InChI=1S/C40H56O7/c1-7-8-9-12-31-14-16-32(17-15-31)33-18-19-35(30(6)25-33)36-27-37(44-21-23-46-39(42)28(2)3)34(13-10-11-20-41)26-38(36)45-22-24-47-40(43)29(4)5/h18-19,25-27,31-32,41H,2,4,7-17,20-24H2,1,3,5-6H3
• InChIKey: AXBGHXFQUHUUJG-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	8.83
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-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate (CID 134193629) is 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2C)c(OCCOC(=O)C(=C)C)cc1CCCCO.

What is the InChIKey of 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is AXBGHXFQUHUUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O7/c1-7-8-9-12-31-14-16-32(17-15-31)33-18-19-35(30(6)25-33)36-27-37(44-21-23-46-39(42)28(2)3)34(13-10-11-20-41)26-38(36)45-22-24-47-40(43)29(4)5/h18-19,25-27,31-32,41H,2,4,7-17,20-24H2,1,3,5-6H3.

What are the key properties of 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate?

2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 648.88 g/mol, XLogP of 8.83, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).