2-methyl-2-prop-1-ynylpropanedioic acid

C7H8O4 — CID 71363098

IUPAC2-methyl-2-prop-1-ynylpropanedioic acid
SMILESCC#CC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-3-4-7(2,5(8)9)6(10)11/h1-2H3,(H,8,9)(H,10,11)
InChIKeyPBPZRGCTSHHJMC-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.19
Rot. Bonds2

About 2-methyl-2-prop-1-ynylpropanedioic acid

2-methyl-2-prop-1-ynylpropanedioic acid (PubChem CID 71363098) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-methyl-2-prop-1-ynylpropanedioic acid.

Molecular Properties

Compound Name2-methyl-2-prop-1-ynylpropanedioic acid
PubChem CID71363098
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-methyl-2-prop-1-ynylpropanedioic acid
SMILESCC#CC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-3-4-7(2,5(8)9)6(10)11/h1-2H3,(H,8,9)(H,10,11)
InChIKeyPBPZRGCTSHHJMC-UHFFFAOYSA-N
XLogP0.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-prop-1-ynylpropanedioic 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

3,3-dimethylhex-4-yn-2-one
CID 20642845
2-methyl-2-methylsulfonyloxypent-3-ynoic acid
CID 87381935
2,2-dimethylpropanoic acid
CID 87781698
2,2,7,7-tetramethylocta-3,5-diynedioic acid
CID 91442681
dicarboxy-(2-carboxypropan-2-yl)-methylazanium
CID 19973714
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid
CID 88549503
2,2,3-trichloro-3-methylbutanoic acid
CID 54283694
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-1-ynylpropanedioic acid?
The IUPAC name of 2-methyl-2-prop-1-ynylpropanedioic acid (CID 71363098) is 2-methyl-2-prop-1-ynylpropanedioic acid.
What is the SMILES notation for 2-methyl-2-prop-1-ynylpropanedioic acid?
The canonical SMILES for 2-methyl-2-prop-1-ynylpropanedioic acid is CC#CC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-prop-1-ynylpropanedioic acid?
The InChIKey is PBPZRGCTSHHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-3-4-7(2,5(8)9)6(10)11/h1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-methyl-2-prop-1-ynylpropanedioic acid?
2-methyl-2-prop-1-ynylpropanedioic acid has a molecular weight of 156.14 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-1-ynylpropanedioic acid is sourced from PubChem (CID 71363098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).