3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile

C13H21NO — CID 59906161

IUPAC3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile
SMILESCCC/C=C/[C@H]1OC[C@H](C)[C@@H]1CCC#N
InChIInChI=1S/C13H21NO/c1-3-4-5-8-13-12(7-6-9-14)11(2)10-15-13/h5,8,11-13H,3-4,6-7,10H2,1-2H3/b8-5+/t11-,12-,13+/m0/s1
InChIKeyYUCSFNOOJNWWMA-YTXQKUPLSA-N
MW207.32 g/mol
LogP3.30
Rot. Bonds5

About 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile

3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile (PubChem CID 59906161) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile
PubChem CID59906161
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile
SMILESCCC/C=C/[C@H]1OC[C@H](C)[C@@H]1CCC#N
InChIInChI=1S/C13H21NO/c1-3-4-5-8-13-12(7-6-9-14)11(2)10-15-13/h5,8,11-13H,3-4,6-7,10H2,1-2H3/b8-5+/t11-,12-,13+/m0/s1
InChIKeyYUCSFNOOJNWWMA-YTXQKUPLSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile?
The IUPAC name of 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile (CID 59906161) is 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile is CCC/C=C/[C@H]1OC[C@H](C)[C@@H]1CCC#N.
What is the InChIKey of 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile?
The InChIKey is YUCSFNOOJNWWMA-YTXQKUPLSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-4-5-8-13-12(7-6-9-14)11(2)10-15-13/h5,8,11-13H,3-4,6-7,10H2,1-2H3/b8-5+/t11-,12-,13+/m0/s1.
What are the key properties of 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile?
3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile has a molecular weight of 207.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile is sourced from PubChem (CID 59906161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).