3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione

C11H19NO3 — CID 91349136

IUPAC3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione
SMILESCC(=O)C(/C=N/[C@H](CO)C(C)C)C(C)=O
InChIInChI=1S/C11H19NO3/c1-7(2)11(6-13)12-5-10(8(3)14)9(4)15/h5,7,10-11,13H,6H2,1-4H3/b12-5+/t11-/m1/s1
InChIKeyUKOQSCKPQYJREI-UMQYOCJBSA-N
MW213.28 g/mol
LogP0.87
Rot. Bonds6

About 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione

3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione (PubChem CID 91349136) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione
PubChem CID91349136
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione
SMILESCC(=O)C(/C=N/[C@H](CO)C(C)C)C(C)=O
InChIInChI=1S/C11H19NO3/c1-7(2)11(6-13)12-5-10(8(3)14)9(4)15/h5,7,10-11,13H,6H2,1-4H3/b12-5+/t11-/m1/s1
InChIKeyUKOQSCKPQYJREI-UMQYOCJBSA-N
XLogP0.87
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione?
The IUPAC name of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione (CID 91349136) is 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione?
The canonical SMILES for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione is CC(=O)C(/C=N/[C@H](CO)C(C)C)C(C)=O.
What is the InChIKey of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione?
The InChIKey is UKOQSCKPQYJREI-UMQYOCJBSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)11(6-13)12-5-10(8(3)14)9(4)15/h5,7,10-11,13H,6H2,1-4H3/b12-5+/t11-/m1/s1.
What are the key properties of 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione?
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione has a molecular weight of 213.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]pentane-2,4-dione is sourced from PubChem (CID 91349136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).