[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate

C12H19NO3 — CID 175280925

IUPAC[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate
SMILES[H]/N=C(CCC)/C(C)=C/COC(=O)CC(C)=O
InChIInChI=1S/C12H19NO3/c1-4-5-11(13)9(2)6-7-16-12(15)8-10(3)14/h6,13H,4-5,7-8H2,1-3H3/b9-6+,13-11+
InChIKeyAVDFVGMNBGFSIS-PDEGXQQQSA-N
MW225.29 g/mol
LogP2.27
Rot. Bonds7

About [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate

[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate (PubChem CID 175280925) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate
PubChem CID175280925
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate
SMILES[H]/N=C(CCC)/C(C)=C/COC(=O)CC(C)=O
InChIInChI=1S/C12H19NO3/c1-4-5-11(13)9(2)6-7-16-12(15)8-10(3)14/h6,13H,4-5,7-8H2,1-3H3/b9-6+,13-11+
InChIKeyAVDFVGMNBGFSIS-PDEGXQQQSA-N
XLogP2.27
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.27
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 [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate 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-methylbut-2-enyl 3-oxobutanoate
CID 4173429
(5Z)-5,7-dimethylocta-5,7-dien-4-imine
CID 135190093
ethyl 3-iminohexanoate
CID 21426807
[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
CID 101283079
3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
CID 102035567
3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate
CID 174862444
cobalt;ethyl 3-oxobutanoate
CID 87182205
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
Tris(ethylacetoacetato)aluminium
CID 6333145
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
silver ethyl 3-oxobutanoate
CID 158624543

Frequently Asked Questions

What is the IUPAC name of [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate?
The IUPAC name of [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate (CID 175280925) is [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate?
The canonical SMILES for [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate is [H]/N=C(CCC)/C(C)=C/COC(=O)CC(C)=O.
What is the InChIKey of [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate?
The InChIKey is AVDFVGMNBGFSIS-PDEGXQQQSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-11(13)9(2)6-7-16-12(15)8-10(3)14/h6,13H,4-5,7-8H2,1-3H3/b9-6+,13-11+.
What are the key properties of [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate?
[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate has a molecular weight of 225.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate is sourced from PubChem (CID 175280925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).