3-chloro-3-cyclopentylpropanoic acid

C8H13ClO2 — CID 67392079

IUPAC3-chloro-3-cyclopentylpropanoic acid
SMILESO=C(O)CC(Cl)C1CCCC1
InChIInChI=1S/C8H13ClO2/c9-7(5-8(10)11)6-3-1-2-4-6/h6-7H,1-5H2,(H,10,11)
InChIKeyREGFBEFVYXXFOT-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.26
Rot. Bonds3

About 3-chloro-3-cyclopentylpropanoic acid

3-chloro-3-cyclopentylpropanoic acid (PubChem CID 67392079) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 3-chloro-3-cyclopentylpropanoic acid.

Molecular Properties

Compound Name3-chloro-3-cyclopentylpropanoic acid
PubChem CID67392079
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name3-chloro-3-cyclopentylpropanoic acid
SMILESO=C(O)CC(Cl)C1CCCC1
InChIInChI=1S/C8H13ClO2/c9-7(5-8(10)11)6-3-1-2-4-6/h6-7H,1-5H2,(H,10,11)
InChIKeyREGFBEFVYXXFOT-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.26
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 3-chloro-3-cyclopentylpropanoic acid?
The IUPAC name of 3-chloro-3-cyclopentylpropanoic acid (CID 67392079) is 3-chloro-3-cyclopentylpropanoic acid.
What is the SMILES notation for 3-chloro-3-cyclopentylpropanoic acid?
The canonical SMILES for 3-chloro-3-cyclopentylpropanoic acid is O=C(O)CC(Cl)C1CCCC1.
What is the InChIKey of 3-chloro-3-cyclopentylpropanoic acid?
The InChIKey is REGFBEFVYXXFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c9-7(5-8(10)11)6-3-1-2-4-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 3-chloro-3-cyclopentylpropanoic acid?
3-chloro-3-cyclopentylpropanoic acid has a molecular weight of 176.64 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-cyclopentylpropanoic acid is sourced from PubChem (CID 67392079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).