2-(2-butoxy-1-methoxyethylidene)propanedinitrile

C10H14N2O2 — CID 89007886

IUPAC2-(2-butoxy-1-methoxyethylidene)propanedinitrile
SMILESCCCCOCC(OC)=C(C#N)C#N
InChIInChI=1S/C10H14N2O2/c1-3-4-5-14-8-10(13-2)9(6-11)7-12/h3-5,8H2,1-2H3
InChIKeyRIDXUJSCKFOTGD-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.75
Rot. Bonds6

About 2-(2-butoxy-1-methoxyethylidene)propanedinitrile

2-(2-butoxy-1-methoxyethylidene)propanedinitrile (PubChem CID 89007886) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-butoxy-1-methoxyethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-butoxy-1-methoxyethylidene)propanedinitrile
PubChem CID89007886
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-(2-butoxy-1-methoxyethylidene)propanedinitrile
SMILESCCCCOCC(OC)=C(C#N)C#N
InChIInChI=1S/C10H14N2O2/c1-3-4-5-14-8-10(13-2)9(6-11)7-12/h3-5,8H2,1-2H3
InChIKeyRIDXUJSCKFOTGD-UHFFFAOYSA-N
XLogP1.75
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-butoxypropylamino)acetonitrile
CID 115577389
methyl 2-(2-butoxyethoxy)acetate
CID 21093221
1-butoxybutane;methoxymethane
CID 18401298
butoxymethanol;ethane
CID 145241108
ethane;1-ethoxybutane
CID 143206406
1-butoxybutane;N-methylmethanamine
CID 88830911
2-(2-butoxyethoxy)ethyl cyanate
CID 141333392
3-butoxyprop-1-en-2-olate
CID 150634634
2-butoxyethanethioamide
CID 43267695
2-(2-butoxyethoxy)acetonitrile
CID 29001467
(E)-1-butoxy-2-methylbut-2-ene
CID 5366207
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-1-methoxyethylidene)propanedinitrile?
The IUPAC name of 2-(2-butoxy-1-methoxyethylidene)propanedinitrile (CID 89007886) is 2-(2-butoxy-1-methoxyethylidene)propanedinitrile.
What is the SMILES notation for 2-(2-butoxy-1-methoxyethylidene)propanedinitrile?
The canonical SMILES for 2-(2-butoxy-1-methoxyethylidene)propanedinitrile is CCCCOCC(OC)=C(C#N)C#N.
What is the InChIKey of 2-(2-butoxy-1-methoxyethylidene)propanedinitrile?
The InChIKey is RIDXUJSCKFOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-4-5-14-8-10(13-2)9(6-11)7-12/h3-5,8H2,1-2H3.
What are the key properties of 2-(2-butoxy-1-methoxyethylidene)propanedinitrile?
2-(2-butoxy-1-methoxyethylidene)propanedinitrile has a molecular weight of 194.23 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-1-methoxyethylidene)propanedinitrile is sourced from PubChem (CID 89007886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).