bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

C13H16O8 — CID 11044776

IUPACbis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)COC(=O)C1=C(C(=O)OCC(=O)OC)C1(C)C
InChIInChI=1S/C13H16O8/c1-13(2)9(11(16)20-5-7(14)18-3)10(13)12(17)21-6-8(15)19-4/h5-6H2,1-4H3
InChIKeyMADIQRRFDUUAJD-UHFFFAOYSA-N
MW300.26 g/mol
LogP-0.24
Rot. Bonds6

About bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 11044776) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID11044776
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Namebis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)COC(=O)C1=C(C(=O)OCC(=O)OC)C1(C)C
InChIInChI=1S/C13H16O8/c1-13(2)9(11(16)20-5-7(14)18-3)10(13)12(17)21-6-8(15)19-4/h5-6H2,1-4H3
InChIKeyMADIQRRFDUUAJD-UHFFFAOYSA-N
XLogP-0.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate 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

1-Cyclopropene-1,2-dicarboxylic acid, 3,3-dimethyl-, dimethyl ester
CID 11816262
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893240
Bis(2-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
Dipropyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11746732
Diethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 86198726
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10859024
bis[(2R)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893638
Bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10915984
bis[(2S)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10959217
2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10967090
2-O-(2-methoxyethyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10998750
bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11004767

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 11044776) is bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)COC(=O)C1=C(C(=O)OCC(=O)OC)C1(C)C.
What is the InChIKey of bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is MADIQRRFDUUAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-13(2)9(11(16)20-5-7(14)18-3)10(13)12(17)21-6-8(15)19-4/h5-6H2,1-4H3.
What are the key properties of bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 300.26 g/mol, XLogP of -0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 11044776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).