4-chloro-4-(2-cyclopropylphenyl)butanoic acid

C13H15ClO2 — CID 103440168

IUPAC4-chloro-4-(2-cyclopropylphenyl)butanoic acid
SMILESO=C(O)CCC(Cl)c1ccccc1C1CC1
InChIInChI=1S/C13H15ClO2/c14-12(7-8-13(15)16)11-4-2-1-3-10(11)9-5-6-9/h1-4,9,12H,5-8H2,(H,15,16)
InChIKeyRMNMSDFJCFMCQR-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.71
Rot. Bonds5

About 4-chloro-4-(2-cyclopropylphenyl)butanoic acid

4-chloro-4-(2-cyclopropylphenyl)butanoic acid (PubChem CID 103440168) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 4-chloro-4-(2-cyclopropylphenyl)butanoic acid.

Molecular Properties

Compound Name4-chloro-4-(2-cyclopropylphenyl)butanoic acid
PubChem CID103440168
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name4-chloro-4-(2-cyclopropylphenyl)butanoic acid
SMILESO=C(O)CCC(Cl)c1ccccc1C1CC1
InChIInChI=1S/C13H15ClO2/c14-12(7-8-13(15)16)11-4-2-1-3-10(11)9-5-6-9/h1-4,9,12H,5-8H2,(H,15,16)
InChIKeyRMNMSDFJCFMCQR-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.71
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 4-chloro-4-(2-cyclopropylphenyl)butanoic acid?
The IUPAC name of 4-chloro-4-(2-cyclopropylphenyl)butanoic acid (CID 103440168) is 4-chloro-4-(2-cyclopropylphenyl)butanoic acid.
What is the SMILES notation for 4-chloro-4-(2-cyclopropylphenyl)butanoic acid?
The canonical SMILES for 4-chloro-4-(2-cyclopropylphenyl)butanoic acid is O=C(O)CCC(Cl)c1ccccc1C1CC1.
What is the InChIKey of 4-chloro-4-(2-cyclopropylphenyl)butanoic acid?
The InChIKey is RMNMSDFJCFMCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c14-12(7-8-13(15)16)11-4-2-1-3-10(11)9-5-6-9/h1-4,9,12H,5-8H2,(H,15,16).
What are the key properties of 4-chloro-4-(2-cyclopropylphenyl)butanoic acid?
4-chloro-4-(2-cyclopropylphenyl)butanoic acid has a molecular weight of 238.71 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(2-cyclopropylphenyl)butanoic acid is sourced from PubChem (CID 103440168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).