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

C16H34O9 — CID 175145054

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid (PubChem CID 175145054) has the molecular formula C16H34O9 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid
• PubChem CID: 175145054
• Molecular Formula: C16H34O9
• Molecular Weight: 370.44 g/mol
• Exact Mass: 370.22
• IUPAC Name: 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid
• SMILES: CCCC(C)C(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
• InChI: InChI=1S/C10H22O7.C6H12O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-3-4-5(2)6(7)8/h11-16H,1-8H2;5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: FLKLAQOWOCOQHP-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.44
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid (CID 175145054) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid.

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

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

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

The InChIKey is FLKLAQOWOCOQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C6H12O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;1-3-4-5(2)6(7)8/h11-16H,1-8H2;5H,3-4H2,1-2H3,(H,7,8).

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

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid has a molecular weight of 370.44 g/mol, XLogP of -1.56, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid is sourced from PubChem (CID 175145054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).