3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid

C8H8Cl2O4 — CID 12594032

IUPAC3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)C(C=C(Cl)Cl)C1C(=O)O
InChIInChI=1S/C8H8Cl2O4/c1-8(7(13)14)3(2-4(9)10)5(8)6(11)12/h2-3,5H,1H3,(H,11,12)(H,13,14)
InChIKeyHITHWZBZESMCOV-UHFFFAOYSA-N
MW239.05 g/mol
LogP1.73
Rot. Bonds3

About 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid

3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid (PubChem CID 12594032) has the molecular formula C8H8Cl2O4 and a molecular weight of 239.05 g/mol. Its IUPAC name is 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid
PubChem CID12594032
Molecular FormulaC8H8Cl2O4
Molecular Weight239.05 g/mol
Exact Mass237.98
IUPAC Name3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)C(C=C(Cl)Cl)C1C(=O)O
InChIInChI=1S/C8H8Cl2O4/c1-8(7(13)14)3(2-4(9)10)5(8)6(11)12/h2-3,5H,1H3,(H,11,12)(H,13,14)
InChIKeyHITHWZBZESMCOV-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.05
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 170844573
CID 170844573
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54466422
(1S,2S)-1-(2,2-dichloroethenyl)spiro[2.3]hexane-2-carboxylic acid
CID 71374552
cis-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88637023
trans-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 98114590
cis-(1R,3S)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817243
trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817240
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 173397497
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 158637664
1-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]propan-1-one
CID 175320381

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid (CID 12594032) is 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid is CC1(C(=O)O)C(C=C(Cl)Cl)C1C(=O)O.
What is the InChIKey of 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid?
The InChIKey is HITHWZBZESMCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O4/c1-8(7(13)14)3(2-4(9)10)5(8)6(11)12/h2-3,5H,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid?
3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid has a molecular weight of 239.05 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethenyl)-1-methylcyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 12594032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).