[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C33H44O5 — CID 134245693

About [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245693) has the molecular formula C33H44O5 and a molecular weight of 520.71 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245693
• Molecular Formula: C33H44O5
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.32
• IUPAC Name: [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)CC1CCC(c2ccc3cc(CCCCC)ccc3c2)CC1
• InChI: InChI=1S/C33H44O5/c1-5-6-7-8-25-11-14-31-19-30(16-15-29(31)18-25)28-12-9-26(10-13-28)17-27(21-37-32(35)23(2)3)22-38-33(36)24(4)20-34/h11,14-16,18-19,26-28,34H,2,4-10,12-13,17,20-22H2,1,3H3
• InChIKey: MCLHPOWQOZGXIX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	7.06
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 [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245693) is [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)CC1CCC(c2ccc3cc(CCCCC)ccc3c2)CC1.

What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is MCLHPOWQOZGXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O5/c1-5-6-7-8-25-11-14-31-19-30(16-15-29(31)18-25)28-12-9-26(10-13-28)17-27(21-37-32(35)23(2)3)22-38-33(36)24(4)20-34/h11,14-16,18-19,26-28,34H,2,4-10,12-13,17,20-22H2,1,3H3.

What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 520.71 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).