3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid

C8H13ClO3 — CID 57250732

IUPAC3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(OCCCl)C1C(=O)O
InChIInChI=1S/C8H13ClO3/c1-8(2)5(7(10)11)6(8)12-4-3-9/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyDLKDQVFWKQWAFF-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.35
Rot. Bonds4

About 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57250732) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57250732
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(OCCCl)C1C(=O)O
InChIInChI=1S/C8H13ClO3/c1-8(2)5(7(10)11)6(8)12-4-3-9/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyDLKDQVFWKQWAFF-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyloxy-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57224930
ethyl 2,2-dimethyl-3-propoxycyclopropane-1-carboxylate
CID 139939007
3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174743906
3-(1-iodopentoxy)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 23338847
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
ethyl 3-ethoxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889591
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
(3-carboxyoxy-2,2-dimethylcyclopropyl) hydrogen carbonate;3,3-dimethylcyclopropane-1,2-dicarboxylic acid
CID 70525021
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57250732) is 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(OCCCl)C1C(=O)O.
What is the InChIKey of 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DLKDQVFWKQWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-8(2)5(7(10)11)6(8)12-4-3-9/h5-6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 192.64 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57250732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).