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

C8H8O2 — CID 71416055

IUPAC1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
SMILESCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C8H8O2/c1-6(9)8-5-3-2-4-7(8)10-8/h2-5,7H,1H3
InChIKeyDWOBMFDUJDTSOH-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.84
Rot. Bonds1

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

1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone (PubChem CID 71416055) 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-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
PubChem CID71416055
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
SMILESCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C8H8O2/c1-6(9)8-5-3-2-4-7(8)10-8/h2-5,7H,1H3
InChIKeyDWOBMFDUJDTSOH-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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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone (CID 71416055) is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone is CC(=O)C12C=CC=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
The InChIKey is DWOBMFDUJDTSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-6(9)8-5-3-2-4-7(8)10-8/h2-5,7H,1H3.
What are the key properties of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone?
1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-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-1-yl)ethanone is sourced from PubChem (CID 71416055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).