2,2-diethoxy-3-oxobutanenitrile

C8H13NO3 — CID 57185077

IUPAC2,2-diethoxy-3-oxobutanenitrile
SMILESCCOC(C#N)(OCC)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-11-8(6-9,7(3)10)12-5-2/h4-5H2,1-3H3
InChIKeyNJTCAQZDWLKCEY-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.87
Rot. Bonds5

About 2,2-diethoxy-3-oxobutanenitrile

2,2-diethoxy-3-oxobutanenitrile (PubChem CID 57185077) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,2-diethoxy-3-oxobutanenitrile.

Molecular Properties

Compound Name2,2-diethoxy-3-oxobutanenitrile
PubChem CID57185077
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2,2-diethoxy-3-oxobutanenitrile
SMILESCCOC(C#N)(OCC)C(C)=O
InChIInChI=1S/C8H13NO3/c1-4-11-8(6-9,7(3)10)12-5-2/h4-5H2,1-3H3
InChIKeyNJTCAQZDWLKCEY-UHFFFAOYSA-N
XLogP0.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
acetic acid;1,1,1-triethoxyethane
CID 90101940
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
4-ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
2,2-diethoxy-2-methoxyacetonitrile
CID 173433475
acetonitrile;ethyl acetate
CID 158437642
(1,1-diethoxy-2-methylprop-2-enyl)silane
CID 123449550
acetic acid;triethoxymethanamine
CID 175078602
bis(acetonitrile);ethyl acetate
CID 87902691
2-acetyl-2-methyldecanenitrile
CID 65395667

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3-oxobutanenitrile?
The IUPAC name of 2,2-diethoxy-3-oxobutanenitrile (CID 57185077) is 2,2-diethoxy-3-oxobutanenitrile.
What is the SMILES notation for 2,2-diethoxy-3-oxobutanenitrile?
The canonical SMILES for 2,2-diethoxy-3-oxobutanenitrile is CCOC(C#N)(OCC)C(C)=O.
What is the InChIKey of 2,2-diethoxy-3-oxobutanenitrile?
The InChIKey is NJTCAQZDWLKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-11-8(6-9,7(3)10)12-5-2/h4-5H2,1-3H3.
What are the key properties of 2,2-diethoxy-3-oxobutanenitrile?
2,2-diethoxy-3-oxobutanenitrile has a molecular weight of 171.20 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3-oxobutanenitrile is sourced from PubChem (CID 57185077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).