3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile

C13H21NO3 — CID 13257339

IUPAC3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile
SMILESCCCCC1(C#N)C(=O)OC(C)(C)CC1(C)O
InChIInChI=1S/C13H21NO3/c1-5-6-7-13(9-14)10(15)17-11(2,3)8-12(13,4)16/h16H,5-8H2,1-4H3
InChIKeyBQKLCNRFPUJGOJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.16
Rot. Bonds3

About 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile

3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile (PubChem CID 13257339) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile.

Molecular Properties

Compound Name3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile
PubChem CID13257339
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile
SMILESCCCCC1(C#N)C(=O)OC(C)(C)CC1(C)O
InChIInChI=1S/C13H21NO3/c1-5-6-7-13(9-14)10(15)17-11(2,3)8-12(13,4)16/h16H,5-8H2,1-4H3
InChIKeyBQKLCNRFPUJGOJ-UHFFFAOYSA-N
XLogP2.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile
CID 13257340
4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
CID 13115552
4-hydroxy-4,5,5-trimethyl-2-oxo-3-propyloxolane-3-carbonitrile
CID 13115559
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
1-butyl-4-oxocyclohexane-1-carbonitrile
CID 13146578
hexane;1,3,5-trimethylcyclohexane-1,3,5-triol
CID 175548282
1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
CID 101035014
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
CID 15455654

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile?
The IUPAC name of 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile (CID 13257339) is 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile.
What is the SMILES notation for 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile?
The canonical SMILES for 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile is CCCCC1(C#N)C(=O)OC(C)(C)CC1(C)O.
What is the InChIKey of 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile?
The InChIKey is BQKLCNRFPUJGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-7-13(9-14)10(15)17-11(2,3)8-12(13,4)16/h16H,5-8H2,1-4H3.
What are the key properties of 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile?
3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile has a molecular weight of 239.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile is sourced from PubChem (CID 13257339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).