ethanol;ethyl 2-oxoacetate

C6H12O4 — CID 160797373

IUPACethanol;ethyl 2-oxoacetate
SMILESCCO.CCOC(=O)C=O
InChIInChI=1S/C4H6O3.C2H6O/c1-2-7-4(6)3-5;1-2-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeySCPPIIRGTRCJSP-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.25
Rot. Bonds2

About ethanol;ethyl 2-oxoacetate

ethanol;ethyl 2-oxoacetate (PubChem CID 160797373) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is ethanol;ethyl 2-oxoacetate.

Molecular Properties

Compound Nameethanol;ethyl 2-oxoacetate
PubChem CID160797373
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Nameethanol;ethyl 2-oxoacetate
SMILESCCO.CCOC(=O)C=O
InChIInChI=1S/C4H6O3.C2H6O/c1-2-7-4(6)3-5;1-2-3/h3H,2H2,1H3;3H,2H2,1H3
InChIKeySCPPIIRGTRCJSP-UHFFFAOYSA-N
XLogP-0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 2-oxoacetate?
The IUPAC name of ethanol;ethyl 2-oxoacetate (CID 160797373) is ethanol;ethyl 2-oxoacetate.
What is the SMILES notation for ethanol;ethyl 2-oxoacetate?
The canonical SMILES for ethanol;ethyl 2-oxoacetate is CCO.CCOC(=O)C=O.
What is the InChIKey of ethanol;ethyl 2-oxoacetate?
The InChIKey is SCPPIIRGTRCJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H6O/c1-2-7-4(6)3-5;1-2-3/h3H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl 2-oxoacetate?
ethanol;ethyl 2-oxoacetate has a molecular weight of 148.16 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 2-oxoacetate is sourced from PubChem (CID 160797373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).