4-(3,3-dimethylbutyl)oxane-4-carbonitrile

C12H21NO — CID 65393336

IUPAC4-(3,3-dimethylbutyl)oxane-4-carbonitrile
SMILESCC(C)(C)CCC1(C#N)CCOCC1
InChIInChI=1S/C12H21NO/c1-11(2,3)4-5-12(10-13)6-8-14-9-7-12/h4-9H2,1-3H3
InChIKeyIVIPBWVIAYCHTB-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.13
Rot. Bonds2

About 4-(3,3-dimethylbutyl)oxane-4-carbonitrile

4-(3,3-dimethylbutyl)oxane-4-carbonitrile (PubChem CID 65393336) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)oxane-4-carbonitrile
PubChem CID65393336
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(3,3-dimethylbutyl)oxane-4-carbonitrile
SMILESCC(C)(C)CCC1(C#N)CCOCC1
InChIInChI=1S/C12H21NO/c1-11(2,3)4-5-12(10-13)6-8-14-9-7-12/h4-9H2,1-3H3
InChIKeyIVIPBWVIAYCHTB-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)oxane-4-carbonitrile?
The IUPAC name of 4-(3,3-dimethylbutyl)oxane-4-carbonitrile (CID 65393336) is 4-(3,3-dimethylbutyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3,3-dimethylbutyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3,3-dimethylbutyl)oxane-4-carbonitrile is CC(C)(C)CCC1(C#N)CCOCC1.
What is the InChIKey of 4-(3,3-dimethylbutyl)oxane-4-carbonitrile?
The InChIKey is IVIPBWVIAYCHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)4-5-12(10-13)6-8-14-9-7-12/h4-9H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)oxane-4-carbonitrile?
4-(3,3-dimethylbutyl)oxane-4-carbonitrile has a molecular weight of 195.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)oxane-4-carbonitrile is sourced from PubChem (CID 65393336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).