2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile

C12H21NO — CID 134811464

IUPAC2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile
SMILESCCCC1(CC#N)CCOC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-12(6-8-13)7-9-14-11(2,3)10-12/h4-7,9-10H2,1-3H3
InChIKeyRWYQILJLIFYCMI-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.28
Rot. Bonds3

About 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile

2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile (PubChem CID 134811464) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile
PubChem CID134811464
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile
SMILESCCCC1(CC#N)CCOC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-12(6-8-13)7-9-14-11(2,3)10-12/h4-7,9-10H2,1-3H3
InChIKeyRWYQILJLIFYCMI-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile?
The IUPAC name of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile (CID 134811464) is 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile?
The canonical SMILES for 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile is CCCC1(CC#N)CCOC(C)(C)C1.
What is the InChIKey of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile?
The InChIKey is RWYQILJLIFYCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-12(6-8-13)7-9-14-11(2,3)10-12/h4-7,9-10H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile?
2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile has a molecular weight of 195.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-propyloxan-4-yl)acetonitrile is sourced from PubChem (CID 134811464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).