4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile

C12H19NO3 — CID 13115552

IUPAC4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
SMILESCCCCC1(O)C(C)(C)OC(=O)C1(C)C#N
InChIInChI=1S/C12H19NO3/c1-5-6-7-12(15)10(2,3)16-9(14)11(12,4)8-13/h15H,5-7H2,1-4H3
InChIKeyWQTNSVGRHVHBHM-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.77
Rot. Bonds3

About 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile

4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile (PubChem CID 13115552) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
PubChem CID13115552
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
SMILESCCCCC1(O)C(C)(C)OC(=O)C1(C)C#N
InChIInChI=1S/C12H19NO3/c1-5-6-7-12(15)10(2,3)16-9(14)11(12,4)8-13/h15H,5-7H2,1-4H3
InChIKeyWQTNSVGRHVHBHM-UHFFFAOYSA-N
XLogP1.77
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-4,5,5-trimethyl-2-oxo-3-propyloxolane-3-carbonitrile
CID 13115559
3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile
CID 13257339
4-hydroxy-4,6,6-trimethyl-2-oxo-3-pentyloxane-3-carbonitrile
CID 13257340
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(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
1-butyl-4-oxocyclohexane-1-carbonitrile
CID 13146578
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The IUPAC name of 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile (CID 13115552) is 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile is CCCCC1(O)C(C)(C)OC(=O)C1(C)C#N.
What is the InChIKey of 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The InChIKey is WQTNSVGRHVHBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-12(15)10(2,3)16-9(14)11(12,4)8-13/h15H,5-7H2,1-4H3.
What are the key properties of 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile has a molecular weight of 225.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 13115552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).