3,3-dichlorocyclobutane-1-carboxylic acid

C5H6Cl2O2 — CID 53439787

IUPAC3,3-dichlorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cl)(Cl)C1
InChIInChI=1S/C5H6Cl2O2/c6-5(7)1-3(2-5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyKOSPRUCYJNWOHU-UHFFFAOYSA-N
MW169.01 g/mol
LogP1.65
Rot. Bonds1

About 3,3-dichlorocyclobutane-1-carboxylic acid

3,3-dichlorocyclobutane-1-carboxylic acid (PubChem CID 53439787) has the molecular formula C5H6Cl2O2 and a molecular weight of 169.01 g/mol. Its IUPAC name is 3,3-dichlorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dichlorocyclobutane-1-carboxylic acid
PubChem CID53439787
Molecular FormulaC5H6Cl2O2
Molecular Weight169.01 g/mol
Exact Mass167.97
IUPAC Name3,3-dichlorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cl)(Cl)C1
InChIInChI=1S/C5H6Cl2O2/c6-5(7)1-3(2-5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyKOSPRUCYJNWOHU-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.01
LogP ≤ 51.65
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-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
CID 140706073
CID 140706073
3-(bromomethyl)-3-fluorocyclobutane-1-carboxylic acid
CID 131024071
1-chlorocyclohexane-1,4-dicarboxylic acid
CID 21417345
4-methoxy-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 118941567
(5R)-1,1,2,2-tetrachlorospiro[2.2]pentane-5-carboxylic acid
CID 124833197
2,2,6,6-tetraethyl-1-hydroxypiperidine-4-carboxylic acid
CID 176571405
6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid
CID 118217461
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
3,3-dihydroxycyclopentane-1-carboxylic acid
CID 67929383

Frequently Asked Questions

What is the IUPAC name of 3,3-dichlorocyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-dichlorocyclobutane-1-carboxylic acid (CID 53439787) is 3,3-dichlorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-dichlorocyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-dichlorocyclobutane-1-carboxylic acid is O=C(O)C1CC(Cl)(Cl)C1.
What is the InChIKey of 3,3-dichlorocyclobutane-1-carboxylic acid?
The InChIKey is KOSPRUCYJNWOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O2/c6-5(7)1-3(2-5)4(8)9/h3H,1-2H2,(H,8,9).
What are the key properties of 3,3-dichlorocyclobutane-1-carboxylic acid?
3,3-dichlorocyclobutane-1-carboxylic acid has a molecular weight of 169.01 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 53439787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).