2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile

C11H17NO3 — CID 21246036

IUPAC2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile
SMILESN#CCC1CCCOC12CC(O)CCO2
InChIInChI=1S/C11H17NO3/c12-5-3-9-2-1-6-14-11(9)8-10(13)4-7-15-11/h9-10,13H,1-4,6-8H2
InChIKeyNDYOMDPPJMHWPS-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.19
Rot. Bonds1

About 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile

2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile (PubChem CID 21246036) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile
PubChem CID21246036
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile
SMILESN#CCC1CCCOC12CC(O)CCO2
InChIInChI=1S/C11H17NO3/c12-5-3-9-2-1-6-14-11(9)8-10(13)4-7-15-11/h9-10,13H,1-4,6-8H2
InChIKeyNDYOMDPPJMHWPS-UHFFFAOYSA-N
XLogP1.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5240364
1,6-dioxaspiro[4.5]decan-9-ol
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(5R,9S)-1,6-dioxaspiro[4.5]decan-9-ol
CID 130857690
2-(6-iodo-1,10-dioxaspiro[4.5]decan-2-yl)acetonitrile
CID 14487880
2-cyclopropyl-2-ethyloxan-4-ol
CID 64919382
CID 176685762
CID 176685762
2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
CID 28820244
2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
CID 28820245
3-(hydroxymethyl)oxane-2,2-diol
CID 130129781
1-(2,2-dimethyloxan-3-yl)propan-2-one
CID 14027507
2-(oxan-3-yl)acetonitrile
CID 25220429
2-[(1R,3R)-2,2,3-trimethylcyclopentyl]acetonitrile
CID 45098299

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile?
The IUPAC name of 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile (CID 21246036) is 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile.
What is the SMILES notation for 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile?
The canonical SMILES for 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile is N#CCC1CCCOC12CC(O)CCO2.
What is the InChIKey of 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile?
The InChIKey is NDYOMDPPJMHWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c12-5-3-9-2-1-6-14-11(9)8-10(13)4-7-15-11/h9-10,13H,1-4,6-8H2.
What are the key properties of 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile?
2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile has a molecular weight of 211.26 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile is sourced from PubChem (CID 21246036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).