1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone

C8H12O2 — CID 53488063

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESCC(=O)C1CC2CCC1O2
InChIInChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3
InChIKeyAJENGVZEIVIXKF-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.14
Rot. Bonds1

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone

1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone (PubChem CID 53488063) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone
PubChem CID53488063
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESCC(=O)C1CC2CCC1O2
InChIInChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3
InChIKeyAJENGVZEIVIXKF-UHFFFAOYSA-N
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone (CID 53488063) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone is CC(=O)C1CC2CCC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone?
The InChIKey is AJENGVZEIVIXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone has a molecular weight of 140.18 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanone is sourced from PubChem (CID 53488063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).