5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C8H10O2 — CID 130027563

IUPAC5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC1(C)C=CC(=O)C2OC21
InChIInChI=1S/C8H10O2/c1-8(2)4-3-5(9)6-7(8)10-6/h3-4,6-7H,1-2H3
InChIKeyFUNVGDIBWCPCMU-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.92
Rot. Bonds

About 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 130027563) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID130027563
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC1(C)C=CC(=O)C2OC21
InChIInChI=1S/C8H10O2/c1-8(2)4-3-5(9)6-7(8)10-6/h3-4,6-7H,1-2H3
InChIKeyFUNVGDIBWCPCMU-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

(1S,5R,6R)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10877212
5-Fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85299226
(1R,5S,6S)-5-fluoro-5-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 101693053
1-Methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 319922
6-Acetoxy-4,4-dimethylcyclohex-2-enone
CID 13380299
4,4-Dimethyl-5-pentoxycyclohex-2-en-1-one
CID 18320084
5-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320092
(2,2-Dimethyl-5-oxocyclohex-3-en-1-yl) acetate
CID 18320102
6-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320126
4,4-Dimethyl-6-pentoxycyclohex-2-en-1-one
CID 18320159
(5,5-Dimethyl-2-oxocyclohex-3-en-1-yl) propanoate
CID 18320189
(5,5-Dimethyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 18320264

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 130027563) is 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC1(C)C=CC(=O)C2OC21.
What is the InChIKey of 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is FUNVGDIBWCPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(2)4-3-5(9)6-7(8)10-6/h3-4,6-7H,1-2H3.
What are the key properties of 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-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 5,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 130027563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).