4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile

C13H21NO2 — CID 116524976

IUPAC4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile
SMILESCC1(C)CCC(CC2(C#N)CCOCC2)O1
InChIInChI=1S/C13H21NO2/c1-12(2)4-3-11(16-12)9-13(10-14)5-7-15-8-6-13/h11H,3-9H2,1-2H3
InChIKeyYWTNMUNSVQFSMV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.65
Rot. Bonds2

About 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile

4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile (PubChem CID 116524976) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile
PubChem CID116524976
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile
SMILESCC1(C)CCC(CC2(C#N)CCOCC2)O1
InChIInChI=1S/C13H21NO2/c1-12(2)4-3-11(16-12)9-13(10-14)5-7-15-8-6-13/h11H,3-9H2,1-2H3
InChIKeyYWTNMUNSVQFSMV-UHFFFAOYSA-N
XLogP2.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-[(3-fluorooxolan-3-yl)methyl]-3-methyloxolane-3-carbonitrile
CID 170358854
2-Tert-butyl-1-oxaspiro[4.5]decane-3-carbonitrile
CID 67803137
4-(Oxolan-2-ylmethyl)oxane-4-carbonitrile
CID 65377049
2-Ethyl-2-methyl-4-(oxolan-2-yl)butanenitrile
CID 65378490
2-Methyl-2-(oxolan-2-ylmethyl)butanenitrile
CID 65379326
4-[3-(Oxolan-2-yl)propyl]oxane-4-carbonitrile
CID 65393760
2-(3-Ethoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65393980
4-[2-(Oxolan-2-yl)ethyl]oxane-4-carbonitrile
CID 65394589
3-[2-(Oxolan-2-yl)ethyl]oxolane-3-carbonitrile
CID 65394599
2-(3-Methoxypropyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65394818
3-(Oxolan-2-ylmethyl)oxolane-3-carbonitrile
CID 65395209
3-(Oxolan-2-ylmethyl)oxane-3-carbonitrile
CID 65395219

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile (CID 116524976) is 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile is CC1(C)CCC(CC2(C#N)CCOCC2)O1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile?
The InChIKey is YWTNMUNSVQFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2)4-3-11(16-12)9-13(10-14)5-7-15-8-6-13/h11H,3-9H2,1-2H3.
What are the key properties of 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile?
4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 116524976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).