[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate

C9H14O5 — CID 12529181

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
SMILESCCOC(=O)[C@H](C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14O5/c1-4-13-9(12)7(3)14-8(11)5-6(2)10/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyBTCYFWDWPKLJCC-ZETCQYMHSA-N
MW202.21 g/mol
LogP0.46
Rot. Bonds5

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate (PubChem CID 12529181) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
PubChem CID12529181
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
SMILESCCOC(=O)[C@H](C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14O5/c1-4-13-9(12)7(3)14-8(11)5-6(2)10/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyBTCYFWDWPKLJCC-ZETCQYMHSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate (CID 12529181) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate is CCOC(=O)[C@H](C)OC(=O)CC(C)=O.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate?
The InChIKey is BTCYFWDWPKLJCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-9(12)7(3)14-8(11)5-6(2)10/h7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate has a molecular weight of 202.21 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate is sourced from PubChem (CID 12529181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).