hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C16H36O9 — CID 87123368

About hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87123368) has the molecular formula C16H36O9 and a molecular weight of 372.46 g/mol. Its IUPAC name is hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 87123368
• Molecular Formula: C16H36O9
• Molecular Weight: 372.46 g/mol
• Exact Mass: 372.24
• IUPAC Name: hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: OCC(CO)(CO)COCC(CO)(CO)CO.OCCCCCCO
• InChI: InChI=1S/C10H22O7.C6H14O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;7-5-3-1-2-4-6-8/h11-16H,1-8H2;7-8H,1-6H2
• InChIKey: DLJIMGODECBMQK-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 171.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.46
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 87123368) is hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)COCC(CO)(CO)CO.OCCCCCCO.

What is the InChIKey of hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is DLJIMGODECBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C6H14O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;7-5-3-1-2-4-6-8/h11-16H,1-8H2;7-8H,1-6H2.

What are the key properties of hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?

hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 372.46 g/mol, XLogP of -2.54, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87123368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).