3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile

C15H27NO — CID 2985095

IUPAC3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile
SMILESCC(C)CCC(CC#N)C1CCOC(C)(C)C1
InChIInChI=1S/C15H27NO/c1-12(2)5-6-13(7-9-16)14-8-10-17-15(3,4)11-14/h12-14H,5-8,10-11H2,1-4H3
InChIKeyDVZSHGGMQFMXEW-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.16
Rot. Bonds5

About 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile

3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile (PubChem CID 2985095) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile
PubChem CID2985095
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile
SMILESCC(C)CCC(CC#N)C1CCOC(C)(C)C1
InChIInChI=1S/C15H27NO/c1-12(2)5-6-13(7-9-16)14-8-10-17-15(3,4)11-14/h12-14H,5-8,10-11H2,1-4H3
InChIKeyDVZSHGGMQFMXEW-UHFFFAOYSA-N
XLogP4.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.16
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)-6-methylheptanenitrile?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile (CID 2985095) is 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile is CC(C)CCC(CC#N)C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile?
The InChIKey is DVZSHGGMQFMXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-12(2)5-6-13(7-9-16)14-8-10-17-15(3,4)11-14/h12-14H,5-8,10-11H2,1-4H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile?
3-(2,2-dimethyloxan-4-yl)-6-methylheptanenitrile has a molecular weight of 237.39 g/mol, XLogP of 4.16, 5 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)-6-methylheptanenitrile is sourced from PubChem (CID 2985095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).