4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid

C11H12O7 — CID 175319500

IUPAC4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC(=O)C(C)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C11H12O7/c1-5(9(13)14)4-8(12)18-11(17)7(3)6(2)10(15)16/h7H,1-2,4H2,3H3,(H,13,14)(H,15,16)
InChIKeyLTJLWQVBOUUVOJ-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.36
Rot. Bonds6

About 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid

4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid (PubChem CID 175319500) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid
PubChem CID175319500
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC(=O)C(C)C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C11H12O7/c1-5(9(13)14)4-8(12)18-11(17)7(3)6(2)10(15)16/h7H,1-2,4H2,3H3,(H,13,14)(H,15,16)
InChIKeyLTJLWQVBOUUVOJ-UHFFFAOYSA-N
XLogP0.36
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic 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

λ2-plumbane;4-methoxy-2-methylidene-4-oxobutanoic acid
CID 173454625
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883
3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765
2-[2-(3-carboxybut-3-enoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 88838111
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
2-[(1-aminoethylamino)methyl]prop-2-enoic acid
CID 175034239

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid (CID 175319500) is 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OC(=O)C(C)C(=C)C(=O)O)C(=O)O.
What is the InChIKey of 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid?
The InChIKey is LTJLWQVBOUUVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7/c1-5(9(13)14)4-8(12)18-11(17)7(3)6(2)10(15)16/h7H,1-2,4H2,3H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid?
4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid has a molecular weight of 256.21 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 175319500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).