2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate

C17H24O3 — CID 150394398

IUPAC2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CCC1C2=O)C1CCCCC1
InChIInChI=1S/C17H24O3/c1-17(2,12-6-4-3-5-7-12)20-16(19)14-10-11-8-9-13(14)15(11)18/h10-13H,3-9H2,1-2H3
InChIKeyHCJVKJQYQPWPGB-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.42
Rot. Bonds3

About 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate

2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 150394398) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID150394398
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1=CC2CCC1C2=O)C1CCCCC1
InChIInChI=1S/C17H24O3/c1-17(2,12-6-4-3-5-7-12)20-16(19)14-10-11-8-9-13(14)15(11)18/h10-13H,3-9H2,1-2H3
InChIKeyHCJVKJQYQPWPGB-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 150394398) is 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate is CC(C)(OC(=O)C1=CC2CCC1C2=O)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is HCJVKJQYQPWPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-17(2,12-6-4-3-5-7-12)20-16(19)14-10-11-8-9-13(14)15(11)18/h10-13H,3-9H2,1-2H3.
What are the key properties of 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate?
2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 150394398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).