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2-(2,2-Dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl)acetonitrile

HCID 15045110
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
C=CCC1CC(CC#N)OC(C)(C)O1
InChIKey
KOXRGLSAKBHDON-UHFFFAOYSA-N
Molecular formula
C11H17NO2
Average molar mass
195.26 g/mol
Monoisotopic mass
195.12592879

Names & identifiers

Preferred name
2-(2,2-Dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl)acetonitrile
IUPAC
2-(2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl)acetonitrile

Names & synonyms

SCHEMBL9368794

Database identifiers

PubChem CID
15045110

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
42.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
14
Formal charge
0
Complexity
251

Related reactions

2 records
New reaction record
HRID 189506 reaction equation
HRID 189506As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 292359 reaction equation
HRID 292359As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes