5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate

C32H44O6 — CID 145411857

About 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate

5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate (PubChem CID 145411857) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate
• PubChem CID: 145411857
• Molecular Formula: C32H44O6
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.31
• IUPAC Name: 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CO)c1ccc(-c2ccc(CCCCC)c(C)c2)cc1.C=C(C=O)CC(CO)CO
• InChI: InChI=1S/C25H32O3.C7H12O3/c1-5-6-7-8-20-9-14-23(15-19(20)4)21-10-12-22(13-11-21)24(16-26)17-28-25(27)18(2)3;1-6(3-8)2-7(4-9)5-10/h9-15,24,26H,2,5-8,16-17H2,1,3-4H3;3,7,9-10H,1-2,4-5H2
• InChIKey: HGLLKGSWAWZMGU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	5.32
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 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate?

The IUPAC name of 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate (CID 145411857) is 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate?

The canonical SMILES for 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)c1ccc(-c2ccc(CCCCC)c(C)c2)cc1.C=C(C=O)CC(CO)CO.

What is the InChIKey of 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate?

The InChIKey is HGLLKGSWAWZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3.C7H12O3/c1-5-6-7-8-20-9-14-23(15-19(20)4)21-10-12-22(13-11-21)24(16-26)17-28-25(27)18(2)3;1-6(3-8)2-7(4-9)5-10/h9-15,24,26H,2,5-8,16-17H2,1,3-4H3;3,7,9-10H,1-2,4-5H2.

What are the key properties of 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate?

5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate has a molecular weight of 524.70 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal;[3-hydroxy-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).