ethane;methyl 2-oxopropanoate

C6H12O3 — CID 142946473

IUPACethane;methyl 2-oxopropanoate
SMILESCC.COC(=O)C(C)=O
InChIInChI=1S/C4H6O3.C2H6/c1-3(5)4(6)7-2;1-2/h1-2H3;1-2H3
InChIKeyNQSLTIZQBIFWLV-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.77
Rot. Bonds1

About ethane;methyl 2-oxopropanoate

ethane;methyl 2-oxopropanoate (PubChem CID 142946473) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is ethane;methyl 2-oxopropanoate.

Molecular Properties

Compound Nameethane;methyl 2-oxopropanoate
PubChem CID142946473
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nameethane;methyl 2-oxopropanoate
SMILESCC.COC(=O)C(C)=O
InChIInChI=1S/C4H6O3.C2H6/c1-3(5)4(6)7-2;1-2/h1-2H3;1-2H3
InChIKeyNQSLTIZQBIFWLV-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 87704486
CID 87704486
methyl 2-oxopropanoate;hydrate
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2-[bis(2-hydroxyethyl)amino]ethanol;methyl 2-oxopropanoate
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dimethyl oxalate
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dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
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CID 12587009
methyl 2,4,5-trioxohexanoate
CID 59168434
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
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2-aminopentanoic acid;methyl 2-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-oxopropanoate?
The IUPAC name of ethane;methyl 2-oxopropanoate (CID 142946473) is ethane;methyl 2-oxopropanoate.
What is the SMILES notation for ethane;methyl 2-oxopropanoate?
The canonical SMILES for ethane;methyl 2-oxopropanoate is CC.COC(=O)C(C)=O.
What is the InChIKey of ethane;methyl 2-oxopropanoate?
The InChIKey is NQSLTIZQBIFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H6/c1-3(5)4(6)7-2;1-2/h1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-oxopropanoate?
ethane;methyl 2-oxopropanoate has a molecular weight of 132.16 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-oxopropanoate is sourced from PubChem (CID 142946473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).