2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

C10H14O2 — CID 10329660

IUPAC2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1=CC(=O)C(C)(C)C2OC12C
InChIInChI=1S/C10H14O2/c1-6-5-7(11)9(2,3)8-10(6,4)12-8/h5,8H,1-4H3
InChIKeySDPJYCXLPXUXNO-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds

About 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 10329660) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID10329660
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1=CC(=O)C(C)(C)C2OC12C
InChIInChI=1S/C10H14O2/c1-6-5-7(11)9(2,3)8-10(6,4)12-8/h5,8H,1-4H3
InChIKeySDPJYCXLPXUXNO-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
(1S,5S)-4,8-dimethyltricyclo[3.3.1.01,5]nona-3,7-diene-2,6-dione
CID 1486161
(6R,9S,10R,11R,12S,15R)-4-methylhexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-3,7,13-trien-2-one
CID 98556963
5-ethyl-4,5-dimethylfuran-2-one
CID 15587440
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
CID 10878466
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
4-ethyl-5,5-dimethylfuran-2-one
CID 86168060
3,6-dihydroxy-5,6-dimethylcyclohexa-2,4-dien-1-one
CID 130030729
(1R,6R)-9-methyltricyclo[4.3.3.01,6]dodec-8-en-7-one
CID 101241760
(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 44518700
2-bromo-3,3,4-trimethyl-2,5-dihydro-1-benzofuran-6-one
CID 175569263

Frequently Asked Questions

What is the IUPAC name of 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 10329660) is 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC1=CC(=O)C(C)(C)C2OC12C.
What is the InChIKey of 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is SDPJYCXLPXUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-5-7(11)9(2,3)8-10(6,4)12-8/h5,8H,1-4H3.
What are the key properties of 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 166.22 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 2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 10329660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).