docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C32H66O9 — CID 87517371

About docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87517371) has the molecular formula C32H66O9 and a molecular weight of 594.87 g/mol. Its IUPAC name is docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 87517371
• Molecular Formula: C32H66O9
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.47
• IUPAC Name: docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C22H44O2.C10H22O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h2-21H2,1H3,(H,23,24);11-16H,1-8H2
• InChIKey: WVTVSBJSQANZST-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 87517371) is docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCCCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.

What is the InChIKey of docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is WVTVSBJSQANZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C10H22O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h2-21H2,1H3,(H,23,24);11-16H,1-8H2.

What are the key properties of docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 594.87 g/mol, XLogP of 4.82, 30 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87517371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).