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

C12H19NO3 — CID 12956309

IUPAC3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile
SMILESCCCCC1(C#N)C(=O)OC(C)(C)C1(C)O
InChIInChI=1S/C12H19NO3/c1-5-6-7-12(8-13)9(14)16-10(2,3)11(12,4)15/h15H,5-7H2,1-4H3
InChIKeyAMNPUWUCSDVPOA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.77
Rot. Bonds3

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

3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile (PubChem CID 12956309) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile.

Molecular Properties

Compound Name3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile
PubChem CID12956309
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile
SMILESCCCCC1(C#N)C(=O)OC(C)(C)C1(C)O
InChIInChI=1S/C12H19NO3/c1-5-6-7-12(8-13)9(14)16-10(2,3)11(12,4)15/h15H,5-7H2,1-4H3
InChIKeyAMNPUWUCSDVPOA-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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The IUPAC name of 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile (CID 12956309) is 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile.
What is the SMILES notation for 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The canonical SMILES for 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile is CCCCC1(C#N)C(=O)OC(C)(C)C1(C)O.
What is the InChIKey of 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
The InChIKey is AMNPUWUCSDVPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-12(8-13)9(14)16-10(2,3)11(12,4)15/h15H,5-7H2,1-4H3.
What are the key properties of 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile?
3-butyl-4-hydroxy-4,5,5-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 3-butyl-4-hydroxy-4,5,5-trimethyl-2-oxooxolane-3-carbonitrile is sourced from PubChem (CID 12956309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).