3-ethyl-1-phenylcyclobutane-1-carboxylic acid

C13H16O2 — CID 65000498

IUPAC3-ethyl-1-phenylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C13H16O2/c1-2-10-8-13(9-10,12(14)15)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,14,15)
InChIKeyBLLCDZNIWRVGFQ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.83
Rot. Bonds3

About 3-ethyl-1-phenylcyclobutane-1-carboxylic acid

3-ethyl-1-phenylcyclobutane-1-carboxylic acid (PubChem CID 65000498) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-ethyl-1-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-phenylcyclobutane-1-carboxylic acid
PubChem CID65000498
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-ethyl-1-phenylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(c2ccccc2)C1
InChIInChI=1S/C13H16O2/c1-2-10-8-13(9-10,12(14)15)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,14,15)
InChIKeyBLLCDZNIWRVGFQ-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
CID 65000366
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
3-ethyl-1-hydroxycyclobutane-1-carboxylic acid
CID 90717755
1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid
CID 65013570
1-(4-propan-2-ylphenyl)-3-propylcyclobutane-1-carboxylic acid
CID 65013921
1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
CID 116659324
1-(2-methylphenyl)-3-propylcyclobutane-1-carboxylic acid
CID 65013569
3-(aminomethyl)-1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
CID 115043367
1-(2-fluorophenyl)-3-propylcyclobutane-1-carboxylic acid
CID 65014142
2-phenyl-1,3-dihydroindene-2-carboxylic acid
CID 15055778
4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid
CID 69423547
4-fluoro-1-phenylcyclohexane-1-carboxylic acid
CID 83853907

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-phenylcyclobutane-1-carboxylic acid (CID 65000498) is 3-ethyl-1-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-phenylcyclobutane-1-carboxylic acid is CCC1CC(C(=O)O)(c2ccccc2)C1.
What is the InChIKey of 3-ethyl-1-phenylcyclobutane-1-carboxylic acid?
The InChIKey is BLLCDZNIWRVGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-10-8-13(9-10,12(14)15)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,14,15).
What are the key properties of 3-ethyl-1-phenylcyclobutane-1-carboxylic acid?
3-ethyl-1-phenylcyclobutane-1-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).