ethyl 2-acetyloxy-3-methyl-4-oxobutanoate

C9H14O5 — CID 54473881

IUPACethyl 2-acetyloxy-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C(OC(C)=O)C(C)C=O
InChIInChI=1S/C9H14O5/c1-4-13-9(12)8(6(2)5-10)14-7(3)11/h5-6,8H,4H2,1-3H3
InChIKeyXKEWZPSICZNJGC-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds5

About ethyl 2-acetyloxy-3-methyl-4-oxobutanoate

ethyl 2-acetyloxy-3-methyl-4-oxobutanoate (PubChem CID 54473881) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl 2-acetyloxy-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-3-methyl-4-oxobutanoate
PubChem CID54473881
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl 2-acetyloxy-3-methyl-4-oxobutanoate
SMILESCCOC(=O)C(OC(C)=O)C(C)C=O
InChIInChI=1S/C9H14O5/c1-4-13-9(12)8(6(2)5-10)14-7(3)11/h5-6,8H,4H2,1-3H3
InChIKeyXKEWZPSICZNJGC-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
CID 102062756
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl 2-methylpropanoate;formic acid
CID 175762228
acetaldehyde;acetic acid;ethyl acetate
CID 158728597
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-3-methyl-4-oxobutanoate?
The IUPAC name of ethyl 2-acetyloxy-3-methyl-4-oxobutanoate (CID 54473881) is ethyl 2-acetyloxy-3-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 2-acetyloxy-3-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 2-acetyloxy-3-methyl-4-oxobutanoate is CCOC(=O)C(OC(C)=O)C(C)C=O.
What is the InChIKey of ethyl 2-acetyloxy-3-methyl-4-oxobutanoate?
The InChIKey is XKEWZPSICZNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-9(12)8(6(2)5-10)14-7(3)11/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyloxy-3-methyl-4-oxobutanoate?
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate has a molecular weight of 202.21 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-3-methyl-4-oxobutanoate is sourced from PubChem (CID 54473881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).