[2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal

C38H66O6 — CID 142282245

About [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal

[2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal (PubChem CID 142282245) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal.

Molecular Properties

• Compound Name: [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal
• PubChem CID: 142282245
• Molecular Formula: C38H66O6
• Molecular Weight: 618.94 g/mol
• Exact Mass: 618.49
• IUPAC Name: [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal
• SMILES: C=C(C)C=O.C=C(CO)C(=O)OOCC(COC)CC1CCC(C2CCC(CCC3CCC(CCCCC)CC3)CC2)CC1
• InChI: InChI=1S/C34H60O5.C4H6O/c1-4-5-6-7-27-8-10-28(11-9-27)12-13-29-14-18-32(19-15-29)33-20-16-30(17-21-33)22-31(24-37-3)25-38-39-34(36)26(2)23-35;1-4(2)3-5/h27-33,35H,2,4-25H2,1,3H3;3H,1H2,2H3
• InChIKey: BZISMCLEDPIPRF-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.94
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal?

The IUPAC name of [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal (CID 142282245) is [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal.

What is the SMILES notation for [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal?

The canonical SMILES for [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal is C=C(C)C=O.C=C(CO)C(=O)OOCC(COC)CC1CCC(C2CCC(CCC3CCC(CCCCC)CC3)CC2)CC1.

What is the InChIKey of [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal?

The InChIKey is BZISMCLEDPIPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O5.C4H6O/c1-4-5-6-7-27-8-10-28(11-9-27)12-13-29-14-18-32(19-15-29)33-20-16-30(17-21-33)22-31(24-37-3)25-38-39-34(36)26(2)23-35;1-4(2)3-5/h27-33,35H,2,4-25H2,1,3H3;3H,1H2,2H3.

What are the key properties of [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal?

[2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal has a molecular weight of 618.94 g/mol, XLogP of 9.20, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal is sourced from PubChem (CID 142282245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).