4,5-dihydroxy-1-methoxyhexan-2-one

C7H14O4 — CID 54489389

IUPAC4,5-dihydroxy-1-methoxyhexan-2-one
SMILESCOCC(=O)CC(O)C(C)O
InChIInChI=1S/C7H14O4/c1-5(8)7(10)3-6(9)4-11-2/h5,7-8,10H,3-4H2,1-2H3
InChIKeyXUQPIXLPTCPMRY-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.67
Rot. Bonds5

About 4,5-dihydroxy-1-methoxyhexan-2-one

4,5-dihydroxy-1-methoxyhexan-2-one (PubChem CID 54489389) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 4,5-dihydroxy-1-methoxyhexan-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-1-methoxyhexan-2-one
PubChem CID54489389
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name4,5-dihydroxy-1-methoxyhexan-2-one
SMILESCOCC(=O)CC(O)C(C)O
InChIInChI=1S/C7H14O4/c1-5(8)7(10)3-6(9)4-11-2/h5,7-8,10H,3-4H2,1-2H3
InChIKeyXUQPIXLPTCPMRY-UHFFFAOYSA-N
XLogP-0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5-dihydroxy-1-methoxyhexan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

D-(-)-Fructose
CID 5984
L-(-)-Sorbose
CID 6904
Psicose
CID 90008
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 92092
L-Fructose
CID 5460024
D-Sorbose
CID 107428
1,3,4,5,6-Pentahydroxyhexan-2-One
CID 1101
Methyl L-xylo-2-hexulosonate
CID 200979
6-Deoxyhex-2-ulose
CID 25032980
L-Tagatose
CID 10965117
L-Psicose
CID 11961810
L-xylo-3-hexulose
CID 18392540

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1-methoxyhexan-2-one?
The IUPAC name of 4,5-dihydroxy-1-methoxyhexan-2-one (CID 54489389) is 4,5-dihydroxy-1-methoxyhexan-2-one.
What is the SMILES notation for 4,5-dihydroxy-1-methoxyhexan-2-one?
The canonical SMILES for 4,5-dihydroxy-1-methoxyhexan-2-one is COCC(=O)CC(O)C(C)O.
What is the InChIKey of 4,5-dihydroxy-1-methoxyhexan-2-one?
The InChIKey is XUQPIXLPTCPMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-5(8)7(10)3-6(9)4-11-2/h5,7-8,10H,3-4H2,1-2H3.
What are the key properties of 4,5-dihydroxy-1-methoxyhexan-2-one?
4,5-dihydroxy-1-methoxyhexan-2-one has a molecular weight of 162.18 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-1-methoxyhexan-2-one is sourced from PubChem (CID 54489389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).