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

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Related Compounds

1-methoxy-4-methylpentan-2-one
CID 13108539
1-methoxy-4-methylhexan-2-one
CID 62619896
5-amino-1-methoxy-4-methylpentan-2-one
CID 116596528
1-methoxy-4,5,5-trimethylhexan-2-one
CID 115783352
(5-methoxy-4-oxopentan-2-yl) acetate
CID 173436790
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
4-amino-1-methoxyheptan-2-one
CID 116607814
1,4-dimethoxyheptan-2-one
CID 175419718
1-methoxy-3-(2-methylpropoxy)propan-2-one
CID 107507918
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
1-methoxy-3-(4-methylpentan-2-yloxy)propan-2-one
CID 107507923
1-methoxy-3-propan-2-ylsulfonylpropan-2-one
CID 107511613

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).