6-ethyl-3,5-dimethyloxan-2-one

C9H16O2 — CID 14015767

IUPAC6-ethyl-3,5-dimethyloxan-2-one
SMILESCCC1OC(=O)C(C)CC1C
InChIInChI=1S/C9H16O2/c1-4-8-6(2)5-7(3)9(10)11-8/h6-8H,4-5H2,1-3H3
InChIKeyTUTVYKJWIWCAEN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.98
Rot. Bonds1

About 6-ethyl-3,5-dimethyloxan-2-one

6-ethyl-3,5-dimethyloxan-2-one (PubChem CID 14015767) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 6-ethyl-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name6-ethyl-3,5-dimethyloxan-2-one
PubChem CID14015767
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name6-ethyl-3,5-dimethyloxan-2-one
SMILESCCC1OC(=O)C(C)CC1C
InChIInChI=1S/C9H16O2/c1-4-8-6(2)5-7(3)9(10)11-8/h6-8H,4-5H2,1-3H3
InChIKeyTUTVYKJWIWCAEN-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3,5-dimethyloxan-2-one?
The IUPAC name of 6-ethyl-3,5-dimethyloxan-2-one (CID 14015767) is 6-ethyl-3,5-dimethyloxan-2-one.
What is the SMILES notation for 6-ethyl-3,5-dimethyloxan-2-one?
The canonical SMILES for 6-ethyl-3,5-dimethyloxan-2-one is CCC1OC(=O)C(C)CC1C.
What is the InChIKey of 6-ethyl-3,5-dimethyloxan-2-one?
The InChIKey is TUTVYKJWIWCAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8-6(2)5-7(3)9(10)11-8/h6-8H,4-5H2,1-3H3.
What are the key properties of 6-ethyl-3,5-dimethyloxan-2-one?
6-ethyl-3,5-dimethyloxan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,5-dimethyloxan-2-one is sourced from PubChem (CID 14015767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).