acetic acid;3-methoxy-3-oxopropanoic acid

C6H10O6 — CID 162325440

IUPACacetic acid;3-methoxy-3-oxopropanoic acid
SMILESCC(=O)O.COC(=O)CC(=O)O
InChIInChI=1S/C4H6O4.C2H4O2/c1-8-4(7)2-3(5)6;1-2(3)4/h2H2,1H3,(H,5,6);1H3,(H,3,4)
InChIKeySYUYWGKVQCNLSX-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.28
Rot. Bonds2

About acetic acid;3-methoxy-3-oxopropanoic acid

acetic acid;3-methoxy-3-oxopropanoic acid (PubChem CID 162325440) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is acetic acid;3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Nameacetic acid;3-methoxy-3-oxopropanoic acid
PubChem CID162325440
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Nameacetic acid;3-methoxy-3-oxopropanoic acid
SMILESCC(=O)O.COC(=O)CC(=O)O
InChIInChI=1S/C4H6O4.C2H4O2/c1-8-4(7)2-3(5)6;1-2(3)4/h2H2,1H3,(H,5,6);1H3,(H,3,4)
InChIKeySYUYWGKVQCNLSX-UHFFFAOYSA-N
XLogP-0.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
CID 87726616
CID 87726616
CID 172760784
CID 172760784
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 91076832
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
acetic acid;ruthenium
CID 175502908
acetic acid;2-chloroacetic acid
CID 87108271
3-oxobutanoic acid
CID 96
acetic acid;methyl hexanoate
CID 174781509

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-methoxy-3-oxopropanoic acid?
The IUPAC name of acetic acid;3-methoxy-3-oxopropanoic acid (CID 162325440) is acetic acid;3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for acetic acid;3-methoxy-3-oxopropanoic acid?
The canonical SMILES for acetic acid;3-methoxy-3-oxopropanoic acid is CC(=O)O.COC(=O)CC(=O)O.
What is the InChIKey of acetic acid;3-methoxy-3-oxopropanoic acid?
The InChIKey is SYUYWGKVQCNLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C2H4O2/c1-8-4(7)2-3(5)6;1-2(3)4/h2H2,1H3,(H,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;3-methoxy-3-oxopropanoic acid?
acetic acid;3-methoxy-3-oxopropanoic acid has a molecular weight of 178.14 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 162325440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).