3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride

C6H11ClO4 — CID 88675587

IUPAC3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)C(=O)O.Cl
InChIInChI=1S/C6H10O4.ClH/c1-6(2,4(7)8)5(9)10-3;/h1-3H3,(H,7,8);1H
InChIKeySDEWOBPWKMLXJW-UHFFFAOYSA-N
MW182.60 g/mol
LogP0.69
Rot. Bonds2

About 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride

3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride (PubChem CID 88675587) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
PubChem CID88675587
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Name3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)C(=O)O.Cl
InChIInChI=1S/C6H10O4.ClH/c1-6(2,4(7)8)5(9)10-3;/h1-3H3,(H,7,8);1H
InChIKeySDEWOBPWKMLXJW-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 50.69
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

2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712
3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid
CID 87502943
methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
CID 170558694
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
2,2-dimethylpropanedioic acid;silver
CID 174269885
3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
CID 135382206
methyl 3-[tert-butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoate
CID 115174771
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride?
The IUPAC name of 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride (CID 88675587) is 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride?
The canonical SMILES for 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride is COC(=O)C(C)(C)C(=O)O.Cl.
What is the InChIKey of 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride?
The InChIKey is SDEWOBPWKMLXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.ClH/c1-6(2,4(7)8)5(9)10-3;/h1-3H3,(H,7,8);1H.
What are the key properties of 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride?
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride has a molecular weight of 182.60 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride is sourced from PubChem (CID 88675587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).