3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile

C13H19NO6 — CID 85205615

IUPAC3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(C)(C2(C)OOC3(CCCCC3)O2)O1
InChIInChI=1S/C13H19NO6/c1-10(9-14)15-11(2,18-17-10)12(3)16-13(20-19-12)7-5-4-6-8-13/h4-8H2,1-3H3
InChIKeyKUIODZQCVCJLOF-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.28
Rot. Bonds1

About 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile

3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile (PubChem CID 85205615) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile
PubChem CID85205615
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile
SMILESCC1(C#N)OOC(C)(C2(C)OOC3(CCCCC3)O2)O1
InChIInChI=1S/C13H19NO6/c1-10(9-14)15-11(2,18-17-10)12(3)16-13(20-19-12)7-5-4-6-8-13/h4-8H2,1-3H3
InChIKeyKUIODZQCVCJLOF-UHFFFAOYSA-N
XLogP2.28
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxaspiro[4.5]decane
CID 10925067
3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane
CID 85281037
3-hydroperoxy-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 10560108
19-methyl-19-[2-(19-methyl-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosan-19-yl)ethynyl]-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosane
CID 122391666
8-methyl-10,11,12-trioxatricyclo[4.3.2.11,6]dodecane
CID 138502243
29,29-dimethyl-13,14,27,28,30,31-hexaoxa-29-germadispiro[11.2.1115.512]hentriacontane
CID 101467838
7,8,10,11-tetraoxatrispiro[5.2.2.512.39.36]tricosane
CID 24939149
2,6,6-trimethyloxane-2-carbonitrile
CID 4978181
1-[(1R)-1-aminoethyl]cyclohexane-1-carbonitrile
CID 90188552
8-methyl-6,7,10-trioxaspiro[4.5]decane-8-carbaldehyde
CID 46210798
7-methyl-1,4-dioxaspiro[4.5]decane-7-carbonitrile
CID 10654993
1-ethylcyclopentane-1-carbonitrile
CID 12859571

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile?
The IUPAC name of 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile (CID 85205615) is 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile?
The canonical SMILES for 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile is CC1(C#N)OOC(C)(C2(C)OOC3(CCCCC3)O2)O1.
What is the InChIKey of 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile?
The InChIKey is KUIODZQCVCJLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-10(9-14)15-11(2,18-17-10)12(3)16-13(20-19-12)7-5-4-6-8-13/h4-8H2,1-3H3.
What are the key properties of 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile?
3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile has a molecular weight of 285.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxolane-3-carbonitrile is sourced from PubChem (CID 85205615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).