2,3-dihydroxy-3,5-dimethoxypentanoic acid

C7H14O6 — CID 139684914

IUPAC2,3-dihydroxy-3,5-dimethoxypentanoic acid
SMILESCOCCC(O)(OC)C(O)C(=O)O
InChIInChI=1S/C7H14O6/c1-12-4-3-7(11,13-2)5(8)6(9)10/h5,8,11H,3-4H2,1-2H3,(H,9,10)
InChIKeyNVBQUERUGNPFBF-UHFFFAOYSA-N
MW194.18 g/mol
LogP-1.20
Rot. Bonds6

About 2,3-dihydroxy-3,5-dimethoxypentanoic acid

2,3-dihydroxy-3,5-dimethoxypentanoic acid (PubChem CID 139684914) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is 2,3-dihydroxy-3,5-dimethoxypentanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3,5-dimethoxypentanoic acid
PubChem CID139684914
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name2,3-dihydroxy-3,5-dimethoxypentanoic acid
SMILESCOCCC(O)(OC)C(O)C(=O)O
InChIInChI=1S/C7H14O6/c1-12-4-3-7(11,13-2)5(8)6(9)10/h5,8,11H,3-4H2,1-2H3,(H,9,10)
InChIKeyNVBQUERUGNPFBF-UHFFFAOYSA-N
XLogP-1.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3-dihydroxy-3,5-dimethoxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3,5-dimethoxypentanoic acid?
The IUPAC name of 2,3-dihydroxy-3,5-dimethoxypentanoic acid (CID 139684914) is 2,3-dihydroxy-3,5-dimethoxypentanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3,5-dimethoxypentanoic acid?
The canonical SMILES for 2,3-dihydroxy-3,5-dimethoxypentanoic acid is COCCC(O)(OC)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-3,5-dimethoxypentanoic acid?
The InChIKey is NVBQUERUGNPFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6/c1-12-4-3-7(11,13-2)5(8)6(9)10/h5,8,11H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2,3-dihydroxy-3,5-dimethoxypentanoic acid?
2,3-dihydroxy-3,5-dimethoxypentanoic acid has a molecular weight of 194.18 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3,5-dimethoxypentanoic acid is sourced from PubChem (CID 139684914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).