ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid

C10H18O5 — CID 157432719

IUPACethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CCOC(=O)C(C)(C)C
InChIInChI=1S/C7H14O2.C3H4O3/c1-5-9-6(8)7(2,3)4;1-2(4)3(5)6/h5H2,1-4H3;1H3,(H,5,6)
InChIKeyBQSSKZCXIQJGIE-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.26
Rot. Bonds2

About ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid

ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid (PubChem CID 157432719) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid.

Molecular Properties

Compound Nameethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
PubChem CID157432719
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Nameethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CCOC(=O)C(C)(C)C
InChIInChI=1S/C7H14O2.C3H4O3/c1-5-9-6(8)7(2,3)4;1-2(4)3(5)6/h5H2,1-4H3;1H3,(H,5,6)
InChIKeyBQSSKZCXIQJGIE-UHFFFAOYSA-N
XLogP1.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
CID 19882273
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid?
The IUPAC name of ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid (CID 157432719) is ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid.
What is the SMILES notation for ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid?
The canonical SMILES for ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid is CC(=O)C(=O)O.CCOC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid?
The InChIKey is BQSSKZCXIQJGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C3H4O3/c1-5-9-6(8)7(2,3)4;1-2(4)3(5)6/h5H2,1-4H3;1H3,(H,5,6).
What are the key properties of ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid?
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid is sourced from PubChem (CID 157432719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).