2-ethyloxan-4-one

C7H12O2 — CID 22413751

IUPAC2-ethyloxan-4-one
SMILESCCC1CC(=O)CCO1
InChIInChI=1S/C7H12O2/c1-2-7-5-6(8)3-4-9-7/h7H,2-5H2,1H3
InChIKeyXAFWJZRYRSYZKK-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.14
Rot. Bonds1

About 2-ethyloxan-4-one

2-ethyloxan-4-one (PubChem CID 22413751) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-ethyloxan-4-one.

Molecular Properties

Compound Name2-ethyloxan-4-one
PubChem CID22413751
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-ethyloxan-4-one
SMILESCCC1CC(=O)CCO1
InChIInChI=1S/C7H12O2/c1-2-7-5-6(8)3-4-9-7/h7H,2-5H2,1H3
InChIKeyXAFWJZRYRSYZKK-UHFFFAOYSA-N
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydro-2,6-dimethyl-4H-pyran-4-one
CID 70626
2-(Propan-2-yl)oxan-4-one
CID 12338299
1-(Oxan-2-yl)propan-2-one
CID 13641706
(2S,6S)-2,6-dimethyloxan-4-one
CID 10103189
2-Methyltetrahydro-4H-pyran-4-one
CID 10374434
(2R,6S)-2,6-dimethyloxan-4-one
CID 10441716
1-(Oxan-2-yl)ethan-1-one
CID 12312147
2-(Oxan-2-yl)acetaldehyde
CID 53799149
1-(Oxolan-2-yl)propan-2-one
CID 11126275
(2R,6R)-2,6-dimethyldihydro-2H-pyran-4(3H)-one
CID 40559933
Ksovlvjecgrhsm-iucakerbsa-
CID 10534920
cis-2,6-Diethyltetrahydro-4h-pyran-4-one
CID 11309644

Frequently Asked Questions

What is the IUPAC name of 2-ethyloxan-4-one?
The IUPAC name of 2-ethyloxan-4-one (CID 22413751) is 2-ethyloxan-4-one.
What is the SMILES notation for 2-ethyloxan-4-one?
The canonical SMILES for 2-ethyloxan-4-one is CCC1CC(=O)CCO1.
What is the InChIKey of 2-ethyloxan-4-one?
The InChIKey is XAFWJZRYRSYZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-7-5-6(8)3-4-9-7/h7H,2-5H2,1H3.
What are the key properties of 2-ethyloxan-4-one?
2-ethyloxan-4-one has a molecular weight of 128.17 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 2-ethyloxan-4-one is sourced from PubChem (CID 22413751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).