3-methyl-2-methylidene-4-oxopentanedioic acid

C7H8O5 — CID 87224765

IUPAC3-methyl-2-methylidene-4-oxopentanedioic acid
SMILESC=C(C(=O)O)C(C)C(=O)C(=O)O
InChIInChI=1S/C7H8O5/c1-3(4(2)6(9)10)5(8)7(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyLCEXMDNSDXKZMJ-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.08
Rot. Bonds4

About 3-methyl-2-methylidene-4-oxopentanedioic acid

3-methyl-2-methylidene-4-oxopentanedioic acid (PubChem CID 87224765) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3-methyl-2-methylidene-4-oxopentanedioic acid.

Molecular Properties

Compound Name3-methyl-2-methylidene-4-oxopentanedioic acid
PubChem CID87224765
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name3-methyl-2-methylidene-4-oxopentanedioic acid
SMILESC=C(C(=O)O)C(C)C(=O)C(=O)O
InChIInChI=1S/C7H8O5/c1-3(4(2)6(9)10)5(8)7(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyLCEXMDNSDXKZMJ-UHFFFAOYSA-N
XLogP-0.08
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-methylidene-4-oxopentanedioic 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-methyl-2,4-dioxopentanedioic acid
CID 19100434
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
CID 87204534
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid
CID 175319500
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
3-amino-2-oxobutanoic acid
CID 19011254
magnesium;hydride;3-methyl-2-oxobutanoic acid
CID 174910214
4-hydroxy-3-methoxy-2-methylidenepentanoic acid
CID 88919690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylidene-4-oxopentanedioic acid?
The IUPAC name of 3-methyl-2-methylidene-4-oxopentanedioic acid (CID 87224765) is 3-methyl-2-methylidene-4-oxopentanedioic acid.
What is the SMILES notation for 3-methyl-2-methylidene-4-oxopentanedioic acid?
The canonical SMILES for 3-methyl-2-methylidene-4-oxopentanedioic acid is C=C(C(=O)O)C(C)C(=O)C(=O)O.
What is the InChIKey of 3-methyl-2-methylidene-4-oxopentanedioic acid?
The InChIKey is LCEXMDNSDXKZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-3(4(2)6(9)10)5(8)7(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-2-methylidene-4-oxopentanedioic acid?
3-methyl-2-methylidene-4-oxopentanedioic acid has a molecular weight of 172.14 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidene-4-oxopentanedioic acid is sourced from PubChem (CID 87224765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).