methyl 4-cyano-4-hydroxybutanoate

C6H9NO3 — CID 59528037

IUPACmethyl 4-cyano-4-hydroxybutanoate
SMILESCOC(=O)CCC(O)C#N
InChIInChI=1S/C6H9NO3/c1-10-6(9)3-2-5(8)4-7/h5,8H,2-3H2,1H3
InChIKeyQPBOLSWMOXLWHQ-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.18
Rot. Bonds3

About methyl 4-cyano-4-hydroxybutanoate

methyl 4-cyano-4-hydroxybutanoate (PubChem CID 59528037) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl 4-cyano-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-cyano-4-hydroxybutanoate
PubChem CID59528037
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl 4-cyano-4-hydroxybutanoate
SMILESCOC(=O)CCC(O)C#N
InChIInChI=1S/C6H9NO3/c1-10-6(9)3-2-5(8)4-7/h5,8H,2-3H2,1H3
InChIKeyQPBOLSWMOXLWHQ-UHFFFAOYSA-N
XLogP-0.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-cyano-4-hydroxybutanoate 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

methyl 4,4-dicyanobutanoate
CID 14027172
methyl 4-cyanohexanoate
CID 13096120
methyl 12,12-dicyanododecanoate
CID 14457355
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-(4-aminophenyl)-4-cyanobutanoate
CID 102500979
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
methyl 4-cyanopentanoate;pentanoic acid
CID 175240233
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
dimethyl 3-cyanopentanedioate
CID 14911868
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 16-cyanohexadecanoate
CID 86171484

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-4-hydroxybutanoate?
The IUPAC name of methyl 4-cyano-4-hydroxybutanoate (CID 59528037) is methyl 4-cyano-4-hydroxybutanoate.
What is the SMILES notation for methyl 4-cyano-4-hydroxybutanoate?
The canonical SMILES for methyl 4-cyano-4-hydroxybutanoate is COC(=O)CCC(O)C#N.
What is the InChIKey of methyl 4-cyano-4-hydroxybutanoate?
The InChIKey is QPBOLSWMOXLWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-10-6(9)3-2-5(8)4-7/h5,8H,2-3H2,1H3.
What are the key properties of methyl 4-cyano-4-hydroxybutanoate?
methyl 4-cyano-4-hydroxybutanoate has a molecular weight of 143.14 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-4-hydroxybutanoate is sourced from PubChem (CID 59528037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).