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

C17H23NO — CID 3129804

IUPAC3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile
SMILESCC1(C)CC(C(CC#N)Cc2ccccc2)CCO1
InChIInChI=1S/C17H23NO/c1-17(2)13-16(9-11-19-17)15(8-10-18)12-14-6-4-3-5-7-14/h3-7,15-16H,8-9,11-13H2,1-2H3
InChIKeyXIDXZWBPVXHTDH-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.96
Rot. Bonds4

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

3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile (PubChem CID 3129804) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile
PubChem CID3129804
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile
SMILESCC1(C)CC(C(CC#N)Cc2ccccc2)CCO1
InChIInChI=1S/C17H23NO/c1-17(2)13-16(9-11-19-17)15(8-10-18)12-14-6-4-3-5-7-14/h3-7,15-16H,8-9,11-13H2,1-2H3
InChIKeyXIDXZWBPVXHTDH-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.96
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-phenylbutanenitrile?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile (CID 3129804) is 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile is CC1(C)CC(C(CC#N)Cc2ccccc2)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile?
The InChIKey is XIDXZWBPVXHTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-17(2)13-16(9-11-19-17)15(8-10-18)12-14-6-4-3-5-7-14/h3-7,15-16H,8-9,11-13H2,1-2H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile?
3-(2,2-dimethyloxan-4-yl)-4-phenylbutanenitrile has a molecular weight of 257.38 g/mol, XLogP of 3.96, 4 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-phenylbutanenitrile is sourced from PubChem (CID 3129804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).