2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol

C38H54O8 — CID 142281847

About 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol

2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol (PubChem CID 142281847) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol
• PubChem CID: 142281847
• Molecular Formula: C38H54O8
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.38
• IUPAC Name: 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol
• SMILES: C=C(C=O)CO.C=CCO.CCCCCC1CCC(C2CC=C(c3ccc(-c4cc(OOC)cc(OOOC)c4)cc3)CC2)CC1
• InChI: InChI=1S/C31H42O5.C4H6O2.C3H6O/c1-4-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-30(34-32-2)22-31(21-29)35-36-33-3;1-4(2-5)3-6;1-2-3-4/h14,16-25H,4-13,15H2,1-3H3;2,6H,1,3H2;2,4H,1,3H2
• InChIKey: MJSWMAJPDHZDHL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol?

The IUPAC name of 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol (CID 142281847) is 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol.

What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol?

The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol is C=C(C=O)CO.C=CCO.CCCCCC1CCC(C2CC=C(c3ccc(-c4cc(OOC)cc(OOOC)c4)cc3)CC2)CC1.

What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol?

The InChIKey is MJSWMAJPDHZDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5.C4H6O2.C3H6O/c1-4-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-30(34-32-2)22-31(21-29)35-36-33-3;1-4(2-5)3-6;1-2-3-4/h14,16-25H,4-13,15H2,1-3H3;2,6H,1,3H2;2,4H,1,3H2.

What are the key properties of 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol?

2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol has a molecular weight of 638.84 g/mol, XLogP of 8.63, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)prop-2-enal;1-methoxyperoxy-3-methylperoxy-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]benzene;prop-2-en-1-ol is sourced from PubChem (CID 142281847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).