1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C9H13Cl3O2 — CID 57155579

IUPAC1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(Cl)(Cl)CC1C(C)(C)C1(Cl)C(=O)O
InChIInChI=1S/C9H13Cl3O2/c1-7(2)5(4-8(3,10)11)9(7,12)6(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyNNQCHLGMGSQGPO-UHFFFAOYSA-N
MW259.56 g/mol
LogP3.29
Rot. Bonds3

About 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57155579) has the molecular formula C9H13Cl3O2 and a molecular weight of 259.56 g/mol. Its IUPAC name is 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57155579
Molecular FormulaC9H13Cl3O2
Molecular Weight259.56 g/mol
Exact Mass258.00
IUPAC Name1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(Cl)(Cl)CC1C(C)(C)C1(Cl)C(=O)O
InChIInChI=1S/C9H13Cl3O2/c1-7(2)5(4-8(3,10)11)9(7,12)6(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyNNQCHLGMGSQGPO-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dichlorobutanoic acid
CID 56997062
1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57074472
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
1-(2,2-dimethylpropyl)-3,3-dimethylcyclopropane-1,2-dicarboxylic acid
CID 70920488
trans-(1R,3R)-1-chloro-3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70504052
3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid
CID 12748176
4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 4227726
tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 2780298
2,2-dimethyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]propanamide
CID 79357275
3-(4-tert-butylphenyl)-1-ethyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57065472
4-tert-butyl-4-hydroxy-1,2,3,3-tetramethylpiperidine-2-carboxylic acid
CID 175492288
2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonyl chloride
CID 12901011

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57155579) is 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(Cl)(Cl)CC1C(C)(C)C1(Cl)C(=O)O.
What is the InChIKey of 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NNQCHLGMGSQGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O2/c1-7(2)5(4-8(3,10)11)9(7,12)6(13)14/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 259.56 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2-dichloropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57155579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).