2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid

C9H10O6 — CID 141111572

IUPAC2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid
SMILESCC1(C)OC=C(C=C(C(=O)O)C(=O)O)O1
InChIInChI=1S/C9H10O6/c1-9(2)14-4-5(15-9)3-6(7(10)11)8(12)13/h3-4H,1-2H3,(H,10,11)(H,12,13)
InChIKeyBPTZPWMFDUKWHZ-UHFFFAOYSA-N
MW214.17 g/mol
LogP0.71
Rot. Bonds3

About 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid

2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid (PubChem CID 141111572) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid
PubChem CID141111572
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid
SMILESCC1(C)OC=C(C=C(C(=O)O)C(=O)O)O1
InChIInChI=1S/C9H10O6/c1-9(2)14-4-5(15-9)3-6(7(10)11)8(12)13/h3-4H,1-2H3,(H,10,11)(H,12,13)
InChIKeyBPTZPWMFDUKWHZ-UHFFFAOYSA-N
XLogP0.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic 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

5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-furanone, 9CI
CID 131750886
triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
CID 54749778
3-(Hydroxymethyl)-5,5-dimethoxyfuran-2-one
CID 10261580
3-(Hydroxymethyl)-4-methoxy-6-methylpyran-2-one
CID 10630973
2-Ethoxycarbonylpenta-2,4-dienoic acid
CID 53681708
Methyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
CID 54703190
Butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
CID 54703246
4-Hydroxy-6-methyl-3-propoxycarbonyl-2-pyrone
CID 54724707
Propan-2-yl 4-hydroxy-6-methyl-2-oxo-2H-pyran-3-carboxylate
CID 54724708
2-Methylpropyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
CID 69640639
2,2-Dimethylpropyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
CID 69640940
ethyl 4-hydroxy-6-methyl-2-oxo-2H-pyran-3-carboxylate
CID 69640946

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid (CID 141111572) is 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid is CC1(C)OC=C(C=C(C(=O)O)C(=O)O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid?
The InChIKey is BPTZPWMFDUKWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-9(2)14-4-5(15-9)3-6(7(10)11)8(12)13/h3-4H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid?
2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid has a molecular weight of 214.17 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioic acid is sourced from PubChem (CID 141111572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).