3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile

C10H17NO2 — CID 116502465

IUPAC3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile
SMILESCCC(CC#N)C(=O)C(C)COC
InChIInChI=1S/C10H17NO2/c1-4-9(5-6-11)10(12)8(2)7-13-3/h8-9H,4-5,7H2,1-3H3
InChIKeyNWSFYOAZCIWSRX-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.78
Rot. Bonds6

About 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile

3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile (PubChem CID 116502465) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile.

Molecular Properties

Compound Name3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile
PubChem CID116502465
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile
SMILESCCC(CC#N)C(=O)C(C)COC
InChIInChI=1S/C10H17NO2/c1-4-9(5-6-11)10(12)8(2)7-13-3/h8-9H,4-5,7H2,1-3H3
InChIKeyNWSFYOAZCIWSRX-UHFFFAOYSA-N
XLogP1.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile?
The IUPAC name of 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile (CID 116502465) is 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile.
What is the SMILES notation for 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile?
The canonical SMILES for 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile is CCC(CC#N)C(=O)C(C)COC.
What is the InChIKey of 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile?
The InChIKey is NWSFYOAZCIWSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-9(5-6-11)10(12)8(2)7-13-3/h8-9H,4-5,7H2,1-3H3.
What are the key properties of 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile?
3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile has a molecular weight of 183.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile is sourced from PubChem (CID 116502465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).