3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile

C13H21NO2 — CID 59906157

IUPAC3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile
SMILESCC[C@H](O)/C=C/[C@H]1OC[C@H](C)[C@@H]1CCC#N
InChIInChI=1S/C13H21NO2/c1-3-11(15)6-7-13-12(5-4-8-14)10(2)9-16-13/h6-7,10-13,15H,3-5,9H2,1-2H3/b7-6+/t10-,11-,12-,13+/m0/s1
InChIKeyUGEYXHWNPZPZTF-MEWUUIOFSA-N
MW223.32 g/mol
LogP2.27
Rot. Bonds5

About 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile

3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile (PubChem CID 59906157) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile
PubChem CID59906157
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile
SMILESCC[C@H](O)/C=C/[C@H]1OC[C@H](C)[C@@H]1CCC#N
InChIInChI=1S/C13H21NO2/c1-3-11(15)6-7-13-12(5-4-8-14)10(2)9-16-13/h6-7,10-13,15H,3-5,9H2,1-2H3/b7-6+/t10-,11-,12-,13+/m0/s1
InChIKeyUGEYXHWNPZPZTF-MEWUUIOFSA-N
XLogP2.27
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R,3S,4R)-4-methyl-2-[(E)-pent-1-enyl]oxolan-3-yl]propanenitrile
CID 59906161
3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 59906159
3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 11203959
3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile
CID 166999538
3-[2,3,4-tris(2-cyanoethyl)cyclobutyl]propanenitrile
CID 166999311
butan-2-ol;2-methyloxirane
CID 161079441
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747
2-pentan-3-yloxirane
CID 22563957
2-butan-2-yl-3-ethyl-4-methyloxolane
CID 59936247
(E)-hex-4-en-3-ol
CID 5366234
2-[(2S,3S,4R)-2,4-dimethyloxolan-3-yl]ethanol
CID 67559494

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile?
The IUPAC name of 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile (CID 59906157) is 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile is CC[C@H](O)/C=C/[C@H]1OC[C@H](C)[C@@H]1CCC#N.
What is the InChIKey of 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile?
The InChIKey is UGEYXHWNPZPZTF-MEWUUIOFSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-11(15)6-7-13-12(5-4-8-14)10(2)9-16-13/h6-7,10-13,15H,3-5,9H2,1-2H3/b7-6+/t10-,11-,12-,13+/m0/s1.
What are the key properties of 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile?
3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile has a molecular weight of 223.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R)-2-[(E,3S)-3-hydroxypent-1-enyl]-4-methyloxolan-3-yl]propanenitrile is sourced from PubChem (CID 59906157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).