3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile

C17H21NO2 — CID 59030520

IUPAC3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile
SMILESN#CCCC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H21NO2/c18-12-4-7-16(15-5-2-1-3-6-15)8-10-17(11-9-16)19-13-14-20-17/h1-3,5-6H,4,7-11,13-14H2
InChIKeyKODQRPUTERWSLB-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.55
Rot. Bonds3

About 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile

3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile (PubChem CID 59030520) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile
PubChem CID59030520
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile
SMILESN#CCCC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C17H21NO2/c18-12-4-7-16(15-5-2-1-3-6-15)8-10-17(11-9-16)19-13-14-20-17/h1-3,5-6H,4,7-11,13-14H2
InChIKeyKODQRPUTERWSLB-UHFFFAOYSA-N
XLogP3.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile?
The IUPAC name of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile (CID 59030520) is 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile.
What is the SMILES notation for 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile?
The canonical SMILES for 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile is N#CCCC1(c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile?
The InChIKey is KODQRPUTERWSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c18-12-4-7-16(15-5-2-1-3-6-15)8-10-17(11-9-16)19-13-14-20-17/h1-3,5-6H,4,7-11,13-14H2.
What are the key properties of 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile?
3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)propanenitrile is sourced from PubChem (CID 59030520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).