3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one

C13H22N2O2 — CID 57105199

IUPAC3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
SMILESCC(=O)/C(C)=N/CC(C)(C)C/N=C(\C)C(C)=O
InChIInChI=1S/C13H22N2O2/c1-9(11(3)16)14-7-13(5,6)8-15-10(2)12(4)17/h7-8H2,1-6H3/b14-9+,15-10+
InChIKeyVDIYCFBUWAQDTM-AOEKMSOUSA-N
MW238.33 g/mol
LogP2.11
Rot. Bonds6

About 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one

3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one (PubChem CID 57105199) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one.

Molecular Properties

Compound Name3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
PubChem CID57105199
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one
SMILESCC(=O)/C(C)=N/CC(C)(C)C/N=C(\C)C(C)=O
InChIInChI=1S/C13H22N2O2/c1-9(11(3)16)14-7-13(5,6)8-15-10(2)12(4)17/h7-8H2,1-6H3/b14-9+,15-10+
InChIKeyVDIYCFBUWAQDTM-AOEKMSOUSA-N
XLogP2.11
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one 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-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
The IUPAC name of 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one (CID 57105199) is 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one.
What is the SMILES notation for 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
The canonical SMILES for 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one is CC(=O)/C(C)=N/CC(C)(C)C/N=C(\C)C(C)=O.
What is the InChIKey of 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
The InChIKey is VDIYCFBUWAQDTM-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(11(3)16)14-7-13(5,6)8-15-10(2)12(4)17/h7-8H2,1-6H3/b14-9+,15-10+.
What are the key properties of 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one?
3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-3-(3-oxobutan-2-ylideneamino)propyl]iminobutan-2-one is sourced from PubChem (CID 57105199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).