(3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one

C9H16O2 — CID 11205903

IUPAC(3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C9H16O2/c1-4-8-6(2)5-7(3)9(10)11-8/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyTUTVYKJWIWCAEN-XLPZGREQSA-N
MW156.22 g/mol
LogP1.98
Rot. Bonds1

About (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one

(3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one (PubChem CID 11205903) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one
PubChem CID11205903
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C9H16O2/c1-4-8-6(2)5-7(3)9(10)11-8/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyTUTVYKJWIWCAEN-XLPZGREQSA-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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Related Compounds

delta-Decalactone
CID 12810
Ethyl cyclohexanoate
CID 18686
delta-UNDECALACTONE
CID 61204
delta-Dodecalactone
CID 12844
Delta-Nonalactone
CID 18698
5,6-Dimethyltetrahydropyran-2-one
CID 544628
delta-TETRADECALACTONE
CID 520296
5-Tridecanolide
CID 110977
6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
Propan-2-yl 2-ethylhexanoate
CID 106701
2H-Pyran-2-one, tetrahydro-5-pentyl-
CID 59609863
2-Oxepanone, 4-methyl-7-(1-methylethyl)-, (4R,7S)-
CID 11116489

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one (CID 11205903) is (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one is CC[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one?
The InChIKey is TUTVYKJWIWCAEN-XLPZGREQSA-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/t6-,7+,8+/m0/s1.
What are the key properties of (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one?
(3R,5S,6R)-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 (3R,5S,6R)-6-ethyl-3,5-dimethyloxan-2-one is sourced from PubChem (CID 11205903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).