2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile

C12H17NO3 — CID 53304834

IUPAC2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](CC#N)O1
InChIInChI=1S/C12H17NO3/c1-9(2)6-8-15-12-4-3-10(14)11(16-12)5-7-13/h3-4,9,11-12H,5-6,8H2,1-2H3/t11-,12+/m1/s1
InChIKeyVRUBKJRZCXJANW-NEPJUHHUSA-N
MW223.27 g/mol
LogP1.81
Rot. Bonds5

About 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile

2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile (PubChem CID 53304834) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile
PubChem CID53304834
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](CC#N)O1
InChIInChI=1S/C12H17NO3/c1-9(2)6-8-15-12-4-3-10(14)11(16-12)5-7-13/h3-4,9,11-12H,5-6,8H2,1-2H3/t11-,12+/m1/s1
InChIKeyVRUBKJRZCXJANW-NEPJUHHUSA-N
XLogP1.81
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile?
The IUPAC name of 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile (CID 53304834) is 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile?
The canonical SMILES for 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile is CC(C)CCO[C@@H]1C=CC(=O)[C@@H](CC#N)O1.
What is the InChIKey of 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile?
The InChIKey is VRUBKJRZCXJANW-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(2)6-8-15-12-4-3-10(14)11(16-12)5-7-13/h3-4,9,11-12H,5-6,8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile?
2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile has a molecular weight of 223.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2-(3-methylbutoxy)-5-oxo-2H-pyran-6-yl]acetonitrile is sourced from PubChem (CID 53304834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).