[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

C35H52O5 — CID 134245200

About [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245200) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245200
• Molecular Formula: C35H52O5
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.38
• IUPAC Name: [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(CCOC(=O)C(=C)CO)CC1CCC(C2CCC(c3ccc(CCC)cc3)CC2)CC1
• InChI: InChI=1S/C35H52O5/c1-5-6-27-7-11-30(12-8-27)32-15-17-33(18-16-32)31-13-9-28(10-14-31)23-29(19-21-39-34(37)25(2)3)20-22-40-35(38)26(4)24-36/h7-8,11-12,28-29,31-33,36H,2,4-6,9-10,13-24H2,1,3H3
• InChIKey: FSUGXDMDLDMCHQ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245200) is [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCC(CCOC(=O)C(=C)CO)CC1CCC(C2CCC(c3ccc(CCC)cc3)CC2)CC1.

What is the InChIKey of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is FSUGXDMDLDMCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O5/c1-5-6-27-7-11-30(12-8-27)32-15-17-33(18-16-32)31-13-9-28(10-14-31)23-29(19-21-39-34(37)25(2)3)20-22-40-35(38)26(4)24-36/h7-8,11-12,28-29,31-33,36H,2,4-6,9-10,13-24H2,1,3H3.

What are the key properties of [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 552.80 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).