3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid

C13H18O3 — CID 22618960

IUPAC3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C23C=CC(CC2)O3)C1
InChIInChI=1S/C13H18O3/c14-12(15)9-2-1-3-10(8-9)13-6-4-11(16-13)5-7-13/h4,6,9-11H,1-3,5,7-8H2,(H,14,15)
InChIKeyYVSNCYUPDBUVMJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds2

About 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid

3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 22618960) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
PubChem CID22618960
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C23C=CC(CC2)O3)C1
InChIInChI=1S/C13H18O3/c14-12(15)9-2-1-3-10(8-9)13-6-4-11(16-13)5-7-13/h4,6,9-11H,1-3,5,7-8H2,(H,14,15)
InChIKeyYVSNCYUPDBUVMJ-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid (CID 22618960) is 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C23C=CC(CC2)O3)C1.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YVSNCYUPDBUVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-12(15)9-2-1-3-10(8-9)13-6-4-11(16-13)5-7-13/h4,6,9-11H,1-3,5,7-8H2,(H,14,15).
What are the key properties of 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22618960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).