2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile

C13H19NO2 — CID 10609018

IUPAC2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile
SMILESCC(=O)[C@]1(CC#N)CCC[C@]12CCCCO2
InChIInChI=1S/C13H19NO2/c1-11(15)12(8-9-14)5-4-7-13(12)6-2-3-10-16-13/h2-8,10H2,1H3/t12-,13-/m1/s1
InChIKeyZZJDTRSOLOWQEP-CHWSQXEVSA-N
MW221.30 g/mol
LogP2.60
Rot. Bonds2

About 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile

2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile (PubChem CID 10609018) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile
PubChem CID10609018
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile
SMILESCC(=O)[C@]1(CC#N)CCC[C@]12CCCCO2
InChIInChI=1S/C13H19NO2/c1-11(15)12(8-9-14)5-4-7-13(12)6-2-3-10-16-13/h2-8,10H2,1H3/t12-,13-/m1/s1
InChIKeyZZJDTRSOLOWQEP-CHWSQXEVSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone
CID 10082280
1-acetylcyclohexane-1-carbonitrile
CID 18340732
1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11194684
3-(1-ethylcyclohexyl)-3-oxopropanenitrile
CID 13234261
acetonitrile;oxolane;propan-2-one
CID 161478698
2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile
CID 54425664
1-(1-pentan-3-ylcyclohexyl)ethanone
CID 67989831
1-[(2R)-2-ethyloxolan-2-yl]ethanone
CID 167251842
2-formyloxane-2-carboxylic acid
CID 141434966
methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
CID 178102236
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231
methyl 2-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 65498072

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile?
The IUPAC name of 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile (CID 10609018) is 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile?
The canonical SMILES for 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile is CC(=O)[C@]1(CC#N)CCC[C@]12CCCCO2.
What is the InChIKey of 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile?
The InChIKey is ZZJDTRSOLOWQEP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(15)12(8-9-14)5-4-7-13(12)6-2-3-10-16-13/h2-8,10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile?
2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile has a molecular weight of 221.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-4-acetyl-6-oxaspiro[4.5]decan-4-yl]acetonitrile is sourced from PubChem (CID 10609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).