2-ethyl-2-propanoylpropanedioic acid

C8H12O5 — CID 175438827

IUPAC2-ethyl-2-propanoylpropanedioic acid
SMILESCCC(=O)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-3-5(9)8(4-2,6(10)11)7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyNGZWORCIEOBFGS-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.53
Rot. Bonds5

About 2-ethyl-2-propanoylpropanedioic acid

2-ethyl-2-propanoylpropanedioic acid (PubChem CID 175438827) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-ethyl-2-propanoylpropanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-propanoylpropanedioic acid
PubChem CID175438827
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-ethyl-2-propanoylpropanedioic acid
SMILESCCC(=O)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-3-5(9)8(4-2,6(10)11)7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyNGZWORCIEOBFGS-UHFFFAOYSA-N
XLogP0.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-propanoylpropanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533
2-(1-chloropent-1-enyl)-2-ethylpropanedioic acid
CID 173044427
3-oxo-2,2-dipropylpentanoic acid
CID 175535849
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
CID 89270907
CID 89270907
azanium;propanoic acid;hydroxide
CID 161106901
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-ethyl-2,3,3-trimethylbutanedioic acid
CID 54557426
1,1,1-tribromobutan-2-one
CID 5323804
propane-1,1,1-tricarbonyl bromide
CID 88505667
azane;2,2-diethylbutanoic acid
CID 173369262
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-propanoylpropanedioic acid?
The IUPAC name of 2-ethyl-2-propanoylpropanedioic acid (CID 175438827) is 2-ethyl-2-propanoylpropanedioic acid.
What is the SMILES notation for 2-ethyl-2-propanoylpropanedioic acid?
The canonical SMILES for 2-ethyl-2-propanoylpropanedioic acid is CCC(=O)C(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-propanoylpropanedioic acid?
The InChIKey is NGZWORCIEOBFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-5(9)8(4-2,6(10)11)7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethyl-2-propanoylpropanedioic acid?
2-ethyl-2-propanoylpropanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-propanoylpropanedioic acid is sourced from PubChem (CID 175438827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).