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

C19H40O9 — CID 88673910

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

hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (PubChem CID 88673910) has the molecular formula C19H40O9 and a molecular weight of 412.52 g/mol. Its IUPAC name is hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.

Molecular Properties

• Compound Name: hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
• PubChem CID: 88673910
• Molecular Formula: C19H40O9
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.27
• IUPAC Name: hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
• SMILES: C=CC(=O)O.CCCCCC.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.C6H14.C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-3-5-6-4-2;1-2-3(4)5/h11-16H,1-8H2;3-6H2,1-2H3;2H,1H2,(H,4,5)
• InChIKey: WDDVPSAQDFAUDK-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid?

The IUPAC name of hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid (CID 88673910) is hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid.

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

The canonical SMILES for hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is C=CC(=O)O.CCCCCC.OCC(CO)(CO)COCC(CO)(CO)CO.

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

The InChIKey is WDDVPSAQDFAUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C6H14.C3H4O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-3-5-6-4-2;1-2-3(4)5/h11-16H,1-8H2;3-6H2,1-2H3;2H,1H2,(H,4,5).

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

hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid has a molecular weight of 412.52 g/mol, XLogP of -0.23, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid is sourced from PubChem (CID 88673910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).