3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile

C8H13NO2 — CID 100946655

IUPAC3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile
SMILESC=C[C@](C)(CO)OCCC#N
InChIInChI=1S/C8H13NO2/c1-3-8(2,7-10)11-6-4-5-9/h3,10H,1,4,6-7H2,2H3/t8-/m1/s1
InChIKeyKBULPYWYWWOCQE-MRVPVSSYSA-N
MW155.20 g/mol
LogP0.85
Rot. Bonds5

About 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile

3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile (PubChem CID 100946655) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile
PubChem CID100946655
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile
SMILESC=C[C@](C)(CO)OCCC#N
InChIInChI=1S/C8H13NO2/c1-3-8(2,7-10)11-6-4-5-9/h3,10H,1,4,6-7H2,2H3/t8-/m1/s1
InChIKeyKBULPYWYWWOCQE-MRVPVSSYSA-N
XLogP0.85
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile 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

2-methyl-2-(3-methylbut-3-enoxy)but-3-en-1-ol
CID 164680699
2-methyl-2-pent-4-enoxybut-3-en-1-ol
CID 20697432
2-(6-methoxyhexoxy)-2-methylbut-3-en-1-ol
CID 170336565
4-(2-methylbut-3-en-2-yloxy)butanenitrile
CID 174641186
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
3-(1,1,2-trifluoroethoxy)propanenitrile
CID 87460715
(1-hydroxy-2-methylbut-3-en-2-yl)oxy nitrate
CID 177417708
tert-butyl(2-cyanoethoxy)phosphinous acid
CID 90741308
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
CID 157344657
CID 157344657
3-methoxypropanenitrile
CID 161061289

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile?
The IUPAC name of 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile (CID 100946655) is 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile.
What is the SMILES notation for 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile?
The canonical SMILES for 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile is C=C[C@](C)(CO)OCCC#N.
What is the InChIKey of 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile?
The InChIKey is KBULPYWYWWOCQE-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-8(2,7-10)11-6-4-5-9/h3,10H,1,4,6-7H2,2H3/t8-/m1/s1.
What are the key properties of 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile?
3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile has a molecular weight of 155.20 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-hydroxy-2-methylbut-3-en-2-yl]oxypropanenitrile is sourced from PubChem (CID 100946655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).