(1-ethoxy-3-oxobutan-2-yl) acetate

C8H14O4 — CID 174525276

IUPAC(1-ethoxy-3-oxobutan-2-yl) acetate
SMILESCCOCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H14O4/c1-4-11-5-8(6(2)9)12-7(3)10/h8H,4-5H2,1-3H3
InChIKeyZWHURGJXOQXSQJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.54
Rot. Bonds5

About (1-ethoxy-3-oxobutan-2-yl) acetate

(1-ethoxy-3-oxobutan-2-yl) acetate (PubChem CID 174525276) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1-ethoxy-3-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(1-ethoxy-3-oxobutan-2-yl) acetate
PubChem CID174525276
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(1-ethoxy-3-oxobutan-2-yl) acetate
SMILESCCOCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H14O4/c1-4-11-5-8(6(2)9)12-7(3)10/h8H,4-5H2,1-3H3
InChIKeyZWHURGJXOQXSQJ-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
1-ethoxypropan-2-yl acetate;1-methoxy-2-(2-methoxyethoxy)ethane
CID 158068416
2-acetyloxybutanoic acid
CID 13327294
(1-acetamido-3-oxobutan-2-yl) acetate
CID 139892418
methyl 3-ethoxy-2-methoxypropanoate
CID 141379687
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
acetic acid;ethoxyethane;1-methoxypropan-2-yl acetate
CID 158088534
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
1-ethoxypropan-2-yl acetate;2-ethoxypropyl acetate;methane
CID 161069991
1-(2-ethoxyethoxy)ethyl acetate
CID 18790900
(7-hydroperoxy-2-oxoheptan-3-yl) acetate
CID 10608245

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-oxobutan-2-yl) acetate?
The IUPAC name of (1-ethoxy-3-oxobutan-2-yl) acetate (CID 174525276) is (1-ethoxy-3-oxobutan-2-yl) acetate.
What is the SMILES notation for (1-ethoxy-3-oxobutan-2-yl) acetate?
The canonical SMILES for (1-ethoxy-3-oxobutan-2-yl) acetate is CCOCC(OC(C)=O)C(C)=O.
What is the InChIKey of (1-ethoxy-3-oxobutan-2-yl) acetate?
The InChIKey is ZWHURGJXOQXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-11-5-8(6(2)9)12-7(3)10/h8H,4-5H2,1-3H3.
What are the key properties of (1-ethoxy-3-oxobutan-2-yl) acetate?
(1-ethoxy-3-oxobutan-2-yl) acetate has a molecular weight of 174.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-oxobutan-2-yl) acetate is sourced from PubChem (CID 174525276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).