4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile

C11H17NO3 — CID 13115551

IUPAC4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile
SMILESCCCC1(O)C(C)(C)OC(=O)C1(C)C#N
InChIInChI=1S/C11H17NO3/c1-5-6-11(14)9(2,3)15-8(13)10(11,4)7-12/h14H,5-6H2,1-4H3
InChIKeyNQNAAWJPEDMNTJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.38
Rot. Bonds2

About 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile

4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile (PubChem CID 13115551) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile
PubChem CID13115551
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile
SMILESCCCC1(O)C(C)(C)OC(=O)C1(C)C#N
InChIInChI=1S/C11H17NO3/c1-5-6-11(14)9(2,3)15-8(13)10(11,4)7-12/h14H,5-6H2,1-4H3
InChIKeyNQNAAWJPEDMNTJ-UHFFFAOYSA-N
XLogP1.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile?
The IUPAC name of 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile (CID 13115551) is 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile?
The canonical SMILES for 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile is CCCC1(O)C(C)(C)OC(=O)C1(C)C#N.
What is the InChIKey of 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile?
The InChIKey is NQNAAWJPEDMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-6-11(14)9(2,3)15-8(13)10(11,4)7-12/h14H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile?
4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,5-trimethyl-2-oxo-4-propyloxolane-3-carbonitrile is sourced from PubChem (CID 13115551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).