ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate

C14H20O3 — CID 10609849

IUPACethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]12C=CC(C)(C)[C@H](CCC1)C2=O
InChIInChI=1S/C14H20O3/c1-4-17-12(16)14-7-5-6-10(11(14)15)13(2,3)8-9-14/h8-10H,4-7H2,1-3H3/t10-,14+/m1/s1
InChIKeySDGQFGBFDXMCOS-YGRLFVJLSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds2

About ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate

ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate (PubChem CID 10609849) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
PubChem CID10609849
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
SMILESCCOC(=O)[C@]12C=CC(C)(C)[C@H](CCC1)C2=O
InChIInChI=1S/C14H20O3/c1-4-17-12(16)14-7-5-6-10(11(14)15)13(2,3)8-9-14/h8-10H,4-7H2,1-3H3/t10-,14+/m1/s1
InChIKeySDGQFGBFDXMCOS-YGRLFVJLSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate (CID 10609849) is ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate is CCOC(=O)[C@]12C=CC(C)(C)[C@H](CCC1)C2=O.
What is the InChIKey of ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate?
The InChIKey is SDGQFGBFDXMCOS-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-17-12(16)14-7-5-6-10(11(14)15)13(2,3)8-9-14/h8-10H,4-7H2,1-3H3/t10-,14+/m1/s1.
What are the key properties of ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate?
ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate is sourced from PubChem (CID 10609849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).