1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone

C9H14O2 — CID 539039

IUPAC1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone
SMILESCC(=O)C12CCCCC1(C)O2
InChIInChI=1S/C9H14O2/c1-7(10)9-6-4-3-5-8(9,2)11-9/h3-6H2,1-2H3
InChIKeyUEDMUFHWLZOBCE-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.68
Rot. Bonds1

About 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone

1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone (PubChem CID 539039) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone
PubChem CID539039
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone
SMILESCC(=O)C12CCCCC1(C)O2
InChIInChI=1S/C9H14O2/c1-7(10)9-6-4-3-5-8(9,2)11-9/h3-6H2,1-2H3
InChIKeyUEDMUFHWLZOBCE-UHFFFAOYSA-N
XLogP1.68
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.68
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

Ethanone, 1-(7-oxabicyclo[4.1.0]hept-1-yl)-
CID 536253
1-(1S,6R)-7-Oxabicyclo[4.1.0]hept-1-ylethanone
CID 11600683
6-Butyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11745026
(1S,6R)-6-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 44223703
6-Ethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 74956311
1-(7-Oxabicyclo[4.1.0]hept-1-yl)butan-1-one
CID 129741955
5,6-Dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 12771782
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethan-1-one
CID 20512484
1,6-Dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 12957028
14-Oxadispiro[5.0.67.16]tetradecan-13-one
CID 13612480
11-Oxatricyclo[4.4.1.01,6]undecan-2-one
CID 13662121
1-Ethyl-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 85851278

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
The IUPAC name of 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone (CID 539039) is 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
The canonical SMILES for 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone is CC(=O)C12CCCCC1(C)O2.
What is the InChIKey of 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
The InChIKey is UEDMUFHWLZOBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(10)9-6-4-3-5-8(9,2)11-9/h3-6H2,1-2H3.
What are the key properties of 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone?
1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethanone is sourced from PubChem (CID 539039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).