3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid

C9H14O5 — CID 19882273

IUPAC3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
SMILESCCOC(=O)C(C)(CC)C(=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-4-9(3,6(10)7(11)12)8(13)14-5-2/h4-5H2,1-3H3,(H,11,12)
InChIKeyHNHZFWPSHBIZJP-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.62
Rot. Bonds5

About 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid

3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid (PubChem CID 19882273) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
PubChem CID19882273
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
SMILESCCOC(=O)C(C)(CC)C(=O)C(=O)O
InChIInChI=1S/C9H14O5/c1-4-9(3,6(10)7(11)12)8(13)14-5-2/h4-5H2,1-3H3,(H,11,12)
InChIKeyHNHZFWPSHBIZJP-UHFFFAOYSA-N
XLogP0.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
CID 142008434
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023
2-ethoxycarbonyl-2-methylbutane-1-sulfinate
CID 174696519
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
CID 11780371

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid (CID 19882273) is 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid is CCOC(=O)C(C)(CC)C(=O)C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid?
The InChIKey is HNHZFWPSHBIZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-9(3,6(10)7(11)12)8(13)14-5-2/h4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid?
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid is sourced from PubChem (CID 19882273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).