[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate

C42H54O5 — CID 134246070

About [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate

[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246070) has the molecular formula C42H54O5 and a molecular weight of 638.89 g/mol. Its IUPAC name is [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246070
• Molecular Formula: C42H54O5
• Molecular Weight: 638.89 g/mol
• Exact Mass: 638.40
• IUPAC Name: [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OC(CCOC(=O)C(=C)CO)Cc1ccc2cc(-c3ccc(C4CCC(CCCCCC)CC4)c(CC)c3)ccc2c1
• InChI: InChI=1S/C42H54O5/c1-6-8-9-10-11-31-12-15-34(16-13-31)40-21-20-38(26-33(40)7-2)37-19-18-35-24-32(14-17-36(35)27-37)25-39(47-41(44)29(3)4)22-23-46-42(45)30(5)28-43/h14,17-21,24,26-27,31,34,39,43H,3,5-13,15-16,22-23,25,28H2,1-2,4H3
• InChIKey: VDYHIQOCQMGZQD-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.89
LogP ≤ 5	9.83
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 [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246070) is [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OC(CCOC(=O)C(=C)CO)Cc1ccc2cc(-c3ccc(C4CCC(CCCCCC)CC4)c(CC)c3)ccc2c1.

What is the InChIKey of [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is VDYHIQOCQMGZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O5/c1-6-8-9-10-11-31-12-15-34(16-13-31)40-21-20-38(26-33(40)7-2)37-19-18-35-24-32(14-17-36(35)27-37)25-39(47-41(44)29(3)4)22-23-46-42(45)30(5)28-43/h14,17-21,24,26-27,31,34,39,43H,3,5-13,15-16,22-23,25,28H2,1-2,4H3.

What are the key properties of [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 638.89 g/mol, XLogP of 9.83, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).