(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid

C10H12O6 — CID 46928522

IUPAC(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@@H]1C(=O)O
InChIInChI=1S/C10H12O6/c1-15-9(13)7(10(14)16-2)5-3-4-6(5)8(11)12/h3-7H,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyPBGBRWGISHCWGB-RITPCOANSA-N
MW228.20 g/mol
LogP-0.16
Rot. Bonds4

About (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid

(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid (PubChem CID 46928522) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid
PubChem CID46928522
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@@H]1C(=O)O
InChIInChI=1S/C10H12O6/c1-15-9(13)7(10(14)16-2)5-3-4-6(5)8(11)12/h3-7H,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyPBGBRWGISHCWGB-RITPCOANSA-N
XLogP-0.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid (CID 46928522) is (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid is COC(=O)C(C(=O)OC)[C@@H]1C=C[C@@H]1C(=O)O.
What is the InChIKey of (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid?
The InChIKey is PBGBRWGISHCWGB-RITPCOANSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-9(13)7(10(14)16-2)5-3-4-6(5)8(11)12/h3-7H,1-2H3,(H,11,12)/t5-,6+/m1/s1.
What are the key properties of (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid?
(1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 46928522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).