[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C₃₄H₄₄O₆ — CID 146667924

About [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146667924) has the molecular formula C₃₄H₄₄O₆ and a molecular weight of 548.72 g/mol. Its IUPAC name is [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 146667924
• Molecular Formula: C₃₄H₄₄O₆
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.31
• IUPAC Name: [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(CCC3CCC(CCCCC)CC3)c2)cc1
• InChI: InChI=1S/C34H44O6/c1-5-6-7-8-26-9-11-27(12-10-26)13-14-30-21-29(17-20-32(30)40-33(36)24(2)22-35)28-15-18-31(19-16-28)39-34(37)25(3)23-38-4/h15-21,26-27,35H,2-3,5-14,22-23H2,1,4H3
• InChIKey: HEHFOXRUJIULAJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	7.23
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 146667924) is [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(CCC3CCC(CCCCC)CC3)c2)cc1.

What is the InChIKey of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is HEHFOXRUJIULAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O6/c1-5-6-7-8-26-9-11-27(12-10-26)13-14-30-21-29(17-20-32(30)40-33(36)24(2)22-35)28-15-18-31(19-16-28)39-34(37)25(3)23-38-4/h15-21,26-27,35H,2-3,5-14,22-23H2,1,4H3.

What are the key properties of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 548.72 g/mol, XLogP of 7.23, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146667924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146667924 — identifiers, structure, computed properties (public domain)

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