[5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

C42H64O5 — CID 134245286

About [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

[5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245286) has the molecular formula C42H64O5 and a molecular weight of 648.97 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245286
• Molecular Formula: C42H64O5
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.48
• IUPAC Name: [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(CCOC(=O)C(=C)CO)C1CCC(C2CCC(CCC3CCc4cc(CCCCC)ccc4C3)CC2)CC1
• InChI: InChI=1S/C42H64O5/c1-5-6-7-8-33-13-17-40-28-34(14-18-39(40)27-33)10-9-32-11-15-35(16-12-32)36-19-21-37(22-20-36)38(23-25-46-41(44)30(2)3)24-26-47-42(45)31(4)29-43/h13,17,27,32,34-38,43H,2,4-12,14-16,18-26,28-29H2,1,3H3
• InChIKey: BCJPCFJVUGVQRS-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	9.52
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 [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245286) is [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCCC(CCOC(=O)C(=C)CO)C1CCC(C2CCC(CCC3CCc4cc(CCCCC)ccc4C3)CC2)CC1.

What is the InChIKey of [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is BCJPCFJVUGVQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O5/c1-5-6-7-8-33-13-17-40-28-34(14-18-39(40)27-33)10-9-32-11-15-35(16-12-32)36-19-21-37(22-20-36)38(23-25-46-41(44)30(2)3)24-26-47-42(45)31(4)29-43/h13,17,27,32,34-38,43H,2,4-12,14-16,18-26,28-29H2,1,3H3.

What are the key properties of [5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?

[5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 648.97 g/mol, XLogP of 9.52, 18 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-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).