2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C11H14O2 — CID 548788

IUPAC2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC12COC(=O)C1(C)C1C=CC2C1
InChIInChI=1S/C11H14O2/c1-10-6-13-9(12)11(10,2)8-4-3-7(10)5-8/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCCNJTKJGXOCPRJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.76
Rot. Bonds

About 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 548788) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID548788
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC12COC(=O)C1(C)C1C=CC2C1
InChIInChI=1S/C11H14O2/c1-10-6-13-9(12)11(10,2)8-4-3-7(10)5-8/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCCNJTKJGXOCPRJ-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

826-62-0
CID 13223
Carbic anhydride
CID 2723766
Methyl nadic anhydride
CID 32802
Himic anhydride
CID 637794
Ethyl 5-norbornene-2-carboxylate
CID 24986
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 548788) is 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CC12COC(=O)C1(C)C1C=CC2C1.
What is the InChIKey of 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is CCNJTKJGXOCPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-10-6-13-9(12)11(10,2)8-4-3-7(10)5-8/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 178.23 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 548788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).