3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile

C13H23NO — CID 4593732

IUPAC3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile
SMILESCC(C)C(CC#N)C1CCOC(C)(C)C1
InChIInChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3
InChIKeyPQCHBGINYHWQQO-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.38
Rot. Bonds3

About 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile

3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile (PubChem CID 4593732) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile
PubChem CID4593732
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile
SMILESCC(C)C(CC#N)C1CCOC(C)(C)C1
InChIInChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3
InChIKeyPQCHBGINYHWQQO-UHFFFAOYSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile (CID 4593732) is 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile is CC(C)C(CC#N)C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile?
The InChIKey is PQCHBGINYHWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile?
3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-4-methylpentanenitrile is sourced from PubChem (CID 4593732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).