methyl 2-oxopropanoate;hydrate

C4H8O4 — CID 172759960

IUPACmethyl 2-oxopropanoate;hydrate
SMILESCOC(=O)C(C)=O.O
InChIInChI=1S/C4H6O3.H2O/c1-3(5)4(6)7-2;/h1-2H3;1H2
InChIKeyLNWBOVLKBQAZDI-UHFFFAOYSA-N
MW120.10 g/mol
LogP-1.08
Rot. Bonds1

About methyl 2-oxopropanoate;hydrate

methyl 2-oxopropanoate;hydrate (PubChem CID 172759960) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is methyl 2-oxopropanoate;hydrate.

Molecular Properties

Compound Namemethyl 2-oxopropanoate;hydrate
PubChem CID172759960
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Namemethyl 2-oxopropanoate;hydrate
SMILESCOC(=O)C(C)=O.O
InChIInChI=1S/C4H6O3.H2O/c1-3(5)4(6)7-2;/h1-2H3;1H2
InChIKeyLNWBOVLKBQAZDI-UHFFFAOYSA-N
XLogP-1.08
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-1.08
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
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dimethyl oxalate;hydrochloride
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dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
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CID 160799101

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxopropanoate;hydrate?
The IUPAC name of methyl 2-oxopropanoate;hydrate (CID 172759960) is methyl 2-oxopropanoate;hydrate.
What is the SMILES notation for methyl 2-oxopropanoate;hydrate?
The canonical SMILES for methyl 2-oxopropanoate;hydrate is COC(=O)C(C)=O.O.
What is the InChIKey of methyl 2-oxopropanoate;hydrate?
The InChIKey is LNWBOVLKBQAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O/c1-3(5)4(6)7-2;/h1-2H3;1H2.
What are the key properties of methyl 2-oxopropanoate;hydrate?
methyl 2-oxopropanoate;hydrate has a molecular weight of 120.10 g/mol, XLogP of -1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxopropanoate;hydrate is sourced from PubChem (CID 172759960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).