1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid

C6H9ClO2 — CID 57016937

IUPAC1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(Cl)C(=O)O
InChIInChI=1S/C6H9ClO2/c1-5(2)3-6(5,7)4(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyCEUNXMNQSLWWMS-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.48
Rot. Bonds1

About 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid

1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57016937) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57016937
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(Cl)C(=O)O
InChIInChI=1S/C6H9ClO2/c1-5(2)3-6(5,7)4(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyCEUNXMNQSLWWMS-UHFFFAOYSA-N
XLogP1.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57016937) is 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)CC1(Cl)C(=O)O.
What is the InChIKey of 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CEUNXMNQSLWWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-5(2)3-6(5,7)4(8)9/h3H2,1-2H3,(H,8,9).
What are the key properties of 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid?
1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 148.59 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57016937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).