ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate

C9H14O5 — CID 56981533

IUPACethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C=O)COC(C)=O
InChIInChI=1S/C9H14O5/c1-4-13-8(12)9(3,5-10)6-14-7(2)11/h5H,4,6H2,1-3H3
InChIKeyKPMAMZKDIFAFRJ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds5

About ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate

ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate (PubChem CID 56981533) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
PubChem CID56981533
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C=O)COC(C)=O
InChIInChI=1S/C9H14O5/c1-4-13-8(12)9(3,5-10)6-14-7(2)11/h5H,4,6H2,1-3H3
InChIKeyKPMAMZKDIFAFRJ-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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate 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

methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 57150729
ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
CID 10419963
ethyl acetate;4-hydroxy-4-methylpentan-2-one
CID 121334075
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
2,2-dimethylpropyl acetate
CID 13552
bis(butan-2-one);ethyl acetate
CID 162133586
CID 157409555
CID 157409555
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate (CID 56981533) is ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(C=O)COC(C)=O.
What is the InChIKey of ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
The InChIKey is KPMAMZKDIFAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-8(12)9(3,5-10)6-14-7(2)11/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate?
ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate 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-(acetyloxymethyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 56981533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).