1-ethoxy-3-hydroxybutan-2-one

C6H12O3 — CID 54076887

IUPAC1-ethoxy-3-hydroxybutan-2-one
SMILESCCOCC(=O)C(C)O
InChIInChI=1S/C6H12O3/c1-3-9-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyMKIIYPZCHVHVEX-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.03
Rot. Bonds4

About 1-ethoxy-3-hydroxybutan-2-one

1-ethoxy-3-hydroxybutan-2-one (PubChem CID 54076887) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 1-ethoxy-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-ethoxy-3-hydroxybutan-2-one
PubChem CID54076887
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name1-ethoxy-3-hydroxybutan-2-one
SMILESCCOCC(=O)C(C)O
InChIInChI=1S/C6H12O3/c1-3-9-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyMKIIYPZCHVHVEX-UHFFFAOYSA-N
XLogP-0.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Kethoxal
CID 34006
1,3-Dihydroxybutan-2-one
CID 22103887
Oxyethyl ketone
CID 23311753
1-Butoxy-3-hydroxypropan-2-one
CID 88962189
3-(2,3-Dihydroxypropoxy)butan-2-one
CID 123357821
(3-Hydroxy-2-oxobutyl) acetate
CID 129641978
1-Hydroxy-3-propoxyacetone
CID 11988285
1-Ethoxy-3-hydroxyacetone
CID 11988286
1-Hydroxy-3-methoxy-2-propanone
CID 14926651
(2R,4S)-2,4-Dihydroxypentan-3-on
CID 93497512
3-Lactylather
CID 129630765
(3S)-1,3-dihydroxybutan-2-one
CID 11007836

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-hydroxybutan-2-one?
The IUPAC name of 1-ethoxy-3-hydroxybutan-2-one (CID 54076887) is 1-ethoxy-3-hydroxybutan-2-one.
What is the SMILES notation for 1-ethoxy-3-hydroxybutan-2-one?
The canonical SMILES for 1-ethoxy-3-hydroxybutan-2-one is CCOCC(=O)C(C)O.
What is the InChIKey of 1-ethoxy-3-hydroxybutan-2-one?
The InChIKey is MKIIYPZCHVHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-9-4-6(8)5(2)7/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-ethoxy-3-hydroxybutan-2-one?
1-ethoxy-3-hydroxybutan-2-one has a molecular weight of 132.16 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-hydroxybutan-2-one is sourced from PubChem (CID 54076887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).