methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate

C11H15NO3 — CID 143480891

IUPACmethyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(C)=N\CC(C)=O
InChIInChI=1S/C11H15NO3/c1-5-6-10(11(14)15-4)9(3)12-7-8(2)13/h5-6H,1,7H2,2-4H3/b10-6+,12-9+
InChIKeyZZQSQVRZWRFLSX-KOOBJXAQSA-N
MW209.24 g/mol
LogP1.32
Rot. Bonds5

About methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate

methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate (PubChem CID 143480891) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate
PubChem CID143480891
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(C)=N\CC(C)=O
InChIInChI=1S/C11H15NO3/c1-5-6-10(11(14)15-4)9(3)12-7-8(2)13/h5-6H,1,7H2,2-4H3/b10-6+,12-9+
InChIKeyZZQSQVRZWRFLSX-KOOBJXAQSA-N
XLogP1.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate (CID 143480891) is methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate is C=C/C=C(C(=O)OC)\C(C)=N\CC(C)=O.
What is the InChIKey of methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate?
The InChIKey is ZZQSQVRZWRFLSX-KOOBJXAQSA-N. The full InChI is InChI=1S/C11H15NO3/c1-5-6-10(11(14)15-4)9(3)12-7-8(2)13/h5-6H,1,7H2,2-4H3/b10-6+,12-9+.
What are the key properties of methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate?
methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate has a molecular weight of 209.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[C-methyl-N-(2-oxopropyl)carbonimidoyl]penta-2,4-dienoate is sourced from PubChem (CID 143480891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).