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

C31H40O5 — CID 134246597

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

[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246597) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134246597
• Molecular Formula: C31H40O5
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.29
• IUPAC Name: [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc2cc(C3CCC(CCC)CC3)ccc2c1
• InChI: InChI=1S/C31H40O5/c1-5-6-23-7-10-26(11-8-23)28-14-13-27-16-24(9-12-29(27)17-28)15-25(19-35-30(33)21(2)3)20-36-31(34)22(4)18-32/h9,12-14,16-17,23,25-26,32H,2,4-8,10-11,15,18-20H2,1,3H3
• InChIKey: STWHHFMUBVFIAD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	6.28
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 [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246597) is [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

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

The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc2cc(C3CCC(CCC)CC3)ccc2c1.

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

The InChIKey is STWHHFMUBVFIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-5-6-23-7-10-26(11-8-23)28-14-13-27-16-24(9-12-29(27)17-28)15-25(19-35-30(33)21(2)3)20-36-31(34)22(4)18-32/h9,12-14,16-17,23,25-26,32H,2,4-8,10-11,15,18-20H2,1,3H3.

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

[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 492.66 g/mol, XLogP of 6.28, 12 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-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).