[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate

C₃₂H₃₈O₅ — CID 146668717

About [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668717) has the molecular formula C₃₂H₃₈O₅ and a molecular weight of 502.65 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146668717
• Molecular Formula: C₃₂H₃₈O₅
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.27
• IUPAC Name: [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C3CC=C(CCCCC)CC3)c2)cc1
• InChI: InChI=1S/C32H38O5/c1-6-7-8-9-24-10-12-26(13-11-24)29-20-27(16-19-30(29)37-32(34)23(4)21-35-5)25-14-17-28(18-15-25)36-31(33)22(2)3/h10,14-20,26H,2,4,6-9,11-13,21H2,1,3,5H3
• InChIKey: YFNBTEVWEVOYSF-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146668717) is [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C3CC=C(CCCCC)CC3)c2)cc1.

What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate?

The InChIKey is YFNBTEVWEVOYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O5/c1-6-7-8-9-24-10-12-26(13-11-24)29-20-27(16-19-30(29)37-32(34)23(4)21-35-5)25-14-17-28(18-15-25)36-31(33)22(2)3/h10,14-20,26H,2,4,6-9,11-13,21H2,1,3,5H3.

What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate?

[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 502.65 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146668717 — identifiers, structure, computed properties (public domain)

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