ethane;3-methoxy-3-oxopropanoic acid

C6H12O4 — CID 91567189

IUPACethane;3-methoxy-3-oxopropanoic acid
SMILESCC.COC(=O)CC(=O)O
InChIInChI=1S/C4H6O4.C2H6/c1-8-4(7)2-3(5)6;1-2/h2H2,1H3,(H,5,6);1-2H3
InChIKeyLJQXTVKJZKRSSD-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.66
Rot. Bonds2

About ethane;3-methoxy-3-oxopropanoic acid

ethane;3-methoxy-3-oxopropanoic acid (PubChem CID 91567189) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is ethane;3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Nameethane;3-methoxy-3-oxopropanoic acid
PubChem CID91567189
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Nameethane;3-methoxy-3-oxopropanoic acid
SMILESCC.COC(=O)CC(=O)O
InChIInChI=1S/C4H6O4.C2H6/c1-8-4(7)2-3(5)6;1-2/h2H2,1H3,(H,5,6);1-2H3
InChIKeyLJQXTVKJZKRSSD-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
azane;3-ethoxy-3-oxopropanoic acid
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3-ethoxy-3-oxopropanoic acid chloride
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zinc 3-ethoxy-3-oxopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-3-oxopropanoic acid?
The IUPAC name of ethane;3-methoxy-3-oxopropanoic acid (CID 91567189) is ethane;3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for ethane;3-methoxy-3-oxopropanoic acid?
The canonical SMILES for ethane;3-methoxy-3-oxopropanoic acid is CC.COC(=O)CC(=O)O.
What is the InChIKey of ethane;3-methoxy-3-oxopropanoic acid?
The InChIKey is LJQXTVKJZKRSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C2H6/c1-8-4(7)2-3(5)6;1-2/h2H2,1H3,(H,5,6);1-2H3.
What are the key properties of ethane;3-methoxy-3-oxopropanoic acid?
ethane;3-methoxy-3-oxopropanoic acid has a molecular weight of 148.16 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 91567189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).