2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

C8H10O2 — CID 71372651

IUPAC2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1(C)C(=O)C=CC2OC21
InChIInChI=1S/C8H10O2/c1-8(2)6(9)4-3-5-7(8)10-5/h3-5,7H,1-2H3
InChIKeyAENGNRUUPPMRNS-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.92
Rot. Bonds

About 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 71372651) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID71372651
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1(C)C(=O)C=CC2OC21
InChIInChI=1S/C8H10O2/c1-8(2)6(9)4-3-5-7(8)10-5/h3-5,7H,1-2H3
InChIKeyAENGNRUUPPMRNS-UHFFFAOYSA-N
XLogP0.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.92
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

7-Oxabicyclo[4.1.0]hept-4-en-3-one
CID 85922651
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone
CID 139242833
2,2,6-Trimethyl-1-(3-oxo-but-1-enyl)-7-oxa-bicyclo[4.1.0]hept-4-en-3-one
CID 5363805
5-Hexoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320238
4,4-Dimethyl-6-methylidene-5-pentoxycyclohex-2-en-1-one
CID 18320364
(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
(6R)-1,5-dimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130436895
4-Methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 141106352
5-Butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 142667461
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
methyl (1S,5S)-5-acetyloxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10082403
2,2,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10329660

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 71372651) is 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC1(C)C(=O)C=CC2OC21.
What is the InChIKey of 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is AENGNRUUPPMRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(2)6(9)4-3-5-7(8)10-5/h3-5,7H,1-2H3.
What are the key properties of 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 138.17 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 71372651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).