3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile

C17H26N2O4 — CID 139995889

IUPAC3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile
SMILESCC(C)(CC#N)C1OCC2(CO1)COC(C(C)(C)CC#N)OC2
InChIInChI=1S/C17H26N2O4/c1-15(2,5-7-18)13-20-9-17(10-21-13)11-22-14(23-12-17)16(3,4)6-8-19/h13-14H,5-6,9-12H2,1-4H3
InChIKeyJHRRXNFWWGOSOM-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.60
Rot. Bonds4

About 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile

3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile (PubChem CID 139995889) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile
PubChem CID139995889
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile
SMILESCC(C)(CC#N)C1OCC2(CO1)COC(C(C)(C)CC#N)OC2
InChIInChI=1S/C17H26N2O4/c1-15(2,5-7-18)13-20-9-17(10-21-13)11-22-14(23-12-17)16(3,4)6-8-19/h13-14H,5-6,9-12H2,1-4H3
InChIKeyJHRRXNFWWGOSOM-UHFFFAOYSA-N
XLogP2.60
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile?
The IUPAC name of 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile (CID 139995889) is 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile.
What is the SMILES notation for 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile?
The canonical SMILES for 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile is CC(C)(CC#N)C1OCC2(CO1)COC(C(C)(C)CC#N)OC2.
What is the InChIKey of 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile?
The InChIKey is JHRRXNFWWGOSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-15(2,5-7-18)13-20-9-17(10-21-13)11-22-14(23-12-17)16(3,4)6-8-19/h13-14H,5-6,9-12H2,1-4H3.
What are the key properties of 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile?
3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile has a molecular weight of 322.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile is sourced from PubChem (CID 139995889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).