3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile

C10H15NO4 — CID 172781411

IUPAC3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile
SMILESN#CCCC1OCC2(COCOC2)CO1
InChIInChI=1S/C10H15NO4/c11-3-1-2-9-14-6-10(7-15-9)4-12-8-13-5-10/h9H,1-2,4-8H2
InChIKeyOHSBUGYTIDVYAE-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.65
Rot. Bonds2

About 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile

3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile (PubChem CID 172781411) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile
PubChem CID172781411
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile
SMILESN#CCCC1OCC2(COCOC2)CO1
InChIInChI=1S/C10H15NO4/c11-3-1-2-9-14-6-10(7-15-9)4-12-8-13-5-10/h9H,1-2,4-8H2
InChIKeyOHSBUGYTIDVYAE-UHFFFAOYSA-N
XLogP0.65
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile?
The IUPAC name of 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile (CID 172781411) is 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile.
What is the SMILES notation for 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile?
The canonical SMILES for 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile is N#CCCC1OCC2(COCOC2)CO1.
What is the InChIKey of 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile?
The InChIKey is OHSBUGYTIDVYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c11-3-1-2-9-14-6-10(7-15-9)4-12-8-13-5-10/h9H,1-2,4-8H2.
What are the key properties of 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile?
3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile has a molecular weight of 213.23 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propanenitrile is sourced from PubChem (CID 172781411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).