1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid

C13H15ClO2 — CID 65000366

IUPAC1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H15ClO2/c1-2-9-7-13(8-9,12(15)16)10-4-3-5-11(14)6-10/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyYNAGPYBPDUSLSP-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.48
Rot. Bonds3

About 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid

1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid (PubChem CID 65000366) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
PubChem CID65000366
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C13H15ClO2/c1-2-9-7-13(8-9,12(15)16)10-4-3-5-11(14)6-10/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyYNAGPYBPDUSLSP-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid
CID 65013570
3-ethyl-1-phenylcyclobutane-1-carboxylic acid
CID 65000498
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
1-(3-chlorophenyl)-3-phenylcyclobutane-1-carboxylic acid
CID 65016810
bis[1-(3-chlorophenyl)cyclopropyl]methanone
CID 141485401
1-(3-chlorophenyl)-2-methylcyclobutane-1-carboxylic acid
CID 66432381
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
2-(3-chlorophenyl)-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 65006156
3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
CID 115043367
1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
CID 122222520
diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
CID 12719751
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid (CID 65000366) is 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid is CCC1CC(C(=O)O)(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid?
The InChIKey is YNAGPYBPDUSLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-2-9-7-13(8-9,12(15)16)10-4-3-5-11(14)6-10/h3-6,9H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid?
1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid has a molecular weight of 238.71 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65000366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).