1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone

C10H12O3 — CID 21344831

IUPAC1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone
SMILESCC(=O)C1C2C=CC(O2)C1C(C)=O
InChIInChI=1S/C10H12O3/c1-5(11)9-7-3-4-8(13-7)10(9)6(2)12/h3-4,7-10H,1-2H3
InChIKeyAKOSXOANGYSBNM-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.73
Rot. Bonds2

About 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone

1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone (PubChem CID 21344831) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone
PubChem CID21344831
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone
SMILESCC(=O)C1C2C=CC(O2)C1C(C)=O
InChIInChI=1S/C10H12O3/c1-5(11)9-7-3-4-8(13-7)10(9)6(2)12/h3-4,7-10H,1-2H3
InChIKeyAKOSXOANGYSBNM-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
The IUPAC name of 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone (CID 21344831) is 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone is CC(=O)C1C2C=CC(O2)C1C(C)=O.
What is the InChIKey of 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
The InChIKey is AKOSXOANGYSBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5(11)9-7-3-4-8(13-7)10(9)6(2)12/h3-4,7-10H,1-2H3.
What are the key properties of 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone?
1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone has a molecular weight of 180.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)ethanone is sourced from PubChem (CID 21344831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).