1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid

C13H20O2 — CID 116659324

IUPAC1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(C2=CCCCC2)C1
InChIInChI=1S/C13H20O2/c1-2-10-8-13(9-10,12(14)15)11-6-4-3-5-7-11/h6,10H,2-5,7-9H2,1H3,(H,14,15)
InChIKeyKXQQFCKPTYCADE-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.38
Rot. Bonds3

About 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid

1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid (PubChem CID 116659324) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
PubChem CID116659324
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)(C2=CCCCC2)C1
InChIInChI=1S/C13H20O2/c1-2-10-8-13(9-10,12(14)15)11-6-4-3-5-7-11/h6,10H,2-5,7-9H2,1H3,(H,14,15)
InChIKeyKXQQFCKPTYCADE-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexen-1-yl)-3-hydroxycyclobutane-1-carboxylic acid
CID 116659348
3-ethyl-1-phenylcyclobutane-1-carboxylic acid
CID 65000498
3-ethyl-1-hydroxycyclobutane-1-carboxylic acid
CID 90717755
1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
CID 65000366
1-[1-(cyclohexen-1-yl)-2-ethylcyclopropyl]-N-methylmethanamine
CID 116662200
(2R)-2-(cyclohexen-1-yl)pyrrolidine-2-carboxylic acid
CID 70543620
dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
CID 10383650
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
6-(cyclohexen-1-yl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 135331838
2-[(1R,2S)-2-(cyclohexen-1-yl)-2-hydroxycyclopropyl]acetaldehyde
CID 11008531
1-(cyclohepten-1-yl)-3,5-dimethylcyclohexan-1-ol
CID 106651160
methyl 1-(cyclopenten-1-yl)cyclopentane-1-carboxylate
CID 11819967

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid (CID 116659324) is 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid is CCC1CC(C(=O)O)(C2=CCCCC2)C1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid?
The InChIKey is KXQQFCKPTYCADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-10-8-13(9-10,12(14)15)11-6-4-3-5-7-11/h6,10H,2-5,7-9H2,1H3,(H,14,15).
What are the key properties of 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid?
1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116659324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).