(1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H22O2 — CID 22967716

IUPAC(1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)C2CC3C=CC2C3)C=CCCC1
InChIInChI=1S/C16H22O2/c1-2-16(8-4-3-5-9-16)18-15(17)14-11-12-6-7-13(14)10-12/h4,6-8,12-14H,2-3,5,9-11H2,1H3
InChIKeyQXJRNVPTSXYGJP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.63
Rot. Bonds3

About (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22967716) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22967716
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)C2CC3C=CC2C3)C=CCCC1
InChIInChI=1S/C16H22O2/c1-2-16(8-4-3-5-9-16)18-15(17)14-11-12-6-7-13(14)10-12/h4,6-8,12-14H,2-3,5,9-11H2,1H3
InChIKeyQXJRNVPTSXYGJP-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
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 (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22967716) is (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)C2CC3C=CC2C3)C=CCCC1.
What is the InChIKey of (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QXJRNVPTSXYGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-16(8-4-3-5-9-16)18-15(17)14-11-12-6-7-13(14)10-12/h4,6-8,12-14H,2-3,5,9-11H2,1H3.
What are the key properties of (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22967716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).