2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C38H54O6 — CID 145411556

About 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411556) has the molecular formula C38H54O6 and a molecular weight of 606.84 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 145411556
• Molecular Formula: C38H54O6
• Molecular Weight: 606.84 g/mol
• Exact Mass: 606.39
• IUPAC Name: 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C=O)CO.C=C(CO)C(=O)OCC(CO)C1CCC(c2ccc3cc(C4CCC(CCCCC)CC4)ccc3c2)CC1
• InChI: InChI=1S/C34H48O4.C4H6O2/c1-3-4-5-6-25-7-9-26(10-8-25)29-15-17-32-20-30(16-18-31(32)19-29)27-11-13-28(14-12-27)33(22-36)23-38-34(37)24(2)21-35;1-4(2-5)3-6/h15-20,25-28,33,35-36H,2-14,21-23H2,1H3;2,6H,1,3H2
• InChIKey: GXJBMMLFSPMRPM-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411556) is 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C=O)CO.C=C(CO)C(=O)OCC(CO)C1CCC(c2ccc3cc(C4CCC(CCCCC)CC4)ccc3c2)CC1.

What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is GXJBMMLFSPMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O4.C4H6O2/c1-3-4-5-6-25-7-9-26(10-8-25)29-15-17-32-20-30(16-18-31(32)19-29)27-11-13-28(14-12-27)33(22-36)23-38-34(37)24(2)21-35;1-4(2-5)3-6/h15-20,25-28,33,35-36H,2-14,21-23H2,1H3;2,6H,1,3H2.

What are the key properties of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 606.84 g/mol, XLogP of 7.40, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).