1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone

C8H8O2 — CID 139242833

IUPAC1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone
SMILESCC(=O)C1=CC=CC2OC12
InChIInChI=1S/C8H8O2/c1-5(9)6-3-2-4-7-8(6)10-7/h2-4,7-8H,1H3
InChIKeyMRKKNLLLBQLFNL-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.84
Rot. Bonds1

About 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone

1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone (PubChem CID 139242833) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone
PubChem CID139242833
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone
SMILESCC(=O)C1=CC=CC2OC12
InChIInChI=1S/C8H8O2/c1-5(9)6-3-2-4-7-8(6)10-7/h2-4,7-8H,1H3
InChIKeyMRKKNLLLBQLFNL-UHFFFAOYSA-N
XLogP0.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.84
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
7-prop-2-enylidene-3,7a-dihydro-2H-cyclopenta[b]pyran-5,6-dione
CID 91493499
(+)-(s)-3-Methyl-3,4-dihydro-1h-2-benzopyran-5,8-dione
CID 124706624
Oxiranyl-1,4-benzoquinone
CID 129794787
Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 139242829
Oxatricyclo[5.4.0.03,5]undeca-trien-2-one
CID 168059134
3-Methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione
CID 56634047
2,3a-Dihydrocyclopenta[e][1]benzofuran-8-one
CID 66733499
2,3,8,8a-Tetrahydrochromen-7-one
CID 68836738
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
CID 70313568
1-(5-Methoxycyclohexa-1,3-dien-1-yl)ethanone
CID 89073496
[2-Methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate
CID 123299269

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone (CID 139242833) is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone is CC(=O)C1=CC=CC2OC12.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone?
The InChIKey is MRKKNLLLBQLFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-5(9)6-3-2-4-7-8(6)10-7/h2-4,7-8H,1H3.
What are the key properties of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone?
1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone has a molecular weight of 136.15 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)ethanone is sourced from PubChem (CID 139242833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).