(1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H22O2 — CID 22967731

IUPAC(1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(OC(=O)C2(C)CC3C=CC2C3)C=CCCC1
InChIInChI=1S/C16H22O2/c1-15(8-4-3-5-9-15)18-14(17)16(2)11-12-6-7-13(16)10-12/h4,6-8,12-13H,3,5,9-11H2,1-2H3
InChIKeyCJUKGYPTUOQGEX-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.63
Rot. Bonds2

About (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22967731) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22967731
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(OC(=O)C2(C)CC3C=CC2C3)C=CCCC1
InChIInChI=1S/C16H22O2/c1-15(8-4-3-5-9-15)18-14(17)16(2)11-12-6-7-13(16)10-12/h4,6-8,12-13H,3,5,9-11H2,1-2H3
InChIKeyCJUKGYPTUOQGEX-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22967731) is (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(OC(=O)C2(C)CC3C=CC2C3)C=CCCC1.
What is the InChIKey of (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CJUKGYPTUOQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-15(8-4-3-5-9-15)18-14(17)16(2)11-12-6-7-13(16)10-12/h4,6-8,12-13H,3,5,9-11H2,1-2H3.
What are the key properties of (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohex-2-en-1-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22967731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).