3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one

C13H14O2 — CID 101031682

IUPAC3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
SMILESCC1(C)C#CC(=O)C2CC3C=CC2(C1)O3
InChIInChI=1S/C13H14O2/c1-12(2)5-4-11(14)10-7-9-3-6-13(10,8-12)15-9/h3,6,9-10H,7-8H2,1-2H3
InChIKeyKXIYQJSISNEAQO-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.70
Rot. Bonds

About 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one

3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one (PubChem CID 101031682) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one.

Molecular Properties

Compound Name3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
PubChem CID101031682
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
SMILESCC1(C)C#CC(=O)C2CC3C=CC2(C1)O3
InChIInChI=1S/C13H14O2/c1-12(2)5-4-11(14)10-7-9-3-6-13(10,8-12)15-9/h3,6,9-10H,7-8H2,1-2H3
InChIKeyKXIYQJSISNEAQO-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
CID 85376016
methyl 1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 91990324
(1R,7S)-6-oxa-4-azatricyclo[5.2.1.01,4]dec-8-en-5-one
CID 25158909
(1R,2R,3S,5R,6S,9S,11R)-3,5-dimethyl-6-phenyl-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-4,8-dione
CID 101498513
1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone
CID 6545147
(1S,4R,5R)-4-bromo-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 15669178
2,2,2-trifluoro-1-[(1R,5R,7R)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethanone
CID 10728323
1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85255582
1-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 141194938
(1R,8R)-1'-methylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,4'-piperidine]
CID 154808840
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
(1S,2S,3S,6R,8S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-11-oxa-4-azatricyclo[6.2.1.01,6]undec-9-en-5-one
CID 11337089

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
The IUPAC name of 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one (CID 101031682) is 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one.
What is the SMILES notation for 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
The canonical SMILES for 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one is CC1(C)C#CC(=O)C2CC3C=CC2(C1)O3.
What is the InChIKey of 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
The InChIKey is KXIYQJSISNEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-12(2)5-4-11(14)10-7-9-3-6-13(10,8-12)15-9/h3,6,9-10H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one has a molecular weight of 202.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one is sourced from PubChem (CID 101031682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).