(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile

C11H19NO — CID 59101300

IUPAC(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile
SMILESCCC1O[C@H](C#N)C(C)C(C)[C@H]1C
InChIInChI=1S/C11H19NO/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h7-11H,5H2,1-4H3/t7?,8-,9?,10?,11-/m1/s1
InChIKeyKOXWARQZJHETAW-PBPDKXIHSA-N
MW181.28 g/mol
LogP2.60
Rot. Bonds1

About (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile

(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile (PubChem CID 59101300) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile
PubChem CID59101300
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile
SMILESCCC1O[C@H](C#N)C(C)C(C)[C@H]1C
InChIInChI=1S/C11H19NO/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h7-11H,5H2,1-4H3/t7?,8-,9?,10?,11-/m1/s1
InChIKeyKOXWARQZJHETAW-PBPDKXIHSA-N
XLogP2.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile?
The IUPAC name of (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile (CID 59101300) is (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile.
What is the SMILES notation for (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile?
The canonical SMILES for (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile is CCC1O[C@H](C#N)C(C)C(C)[C@H]1C.
What is the InChIKey of (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile?
The InChIKey is KOXWARQZJHETAW-PBPDKXIHSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h7-11H,5H2,1-4H3/t7?,8-,9?,10?,11-/m1/s1.
What are the key properties of (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile?
(2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-ethyl-3,4,5-trimethyloxane-2-carbonitrile is sourced from PubChem (CID 59101300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).