methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate

C10H13NO4 — CID 101397624

IUPACmethyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/N(C(C)=O)C(C)=O
InChIInChI=1S/C10H13NO4/c1-8(12)11(9(2)13)7-5-4-6-10(14)15-3/h4-7H,1-3H3/b6-4+,7-5+
InChIKeyNVBQVPIFZAGQLR-YDFGWWAZSA-N
MW211.22 g/mol
LogP0.62
Rot. Bonds3

About methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate

methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate (PubChem CID 101397624) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate
PubChem CID101397624
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/N(C(C)=O)C(C)=O
InChIInChI=1S/C10H13NO4/c1-8(12)11(9(2)13)7-5-4-6-10(14)15-3/h4-7H,1-3H3/b6-4+,7-5+
InChIKeyNVBQVPIFZAGQLR-YDFGWWAZSA-N
XLogP0.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,4E)-5-(diacetylamino)penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate (CID 101397624) is methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate is COC(=O)/C=C/C=C/N(C(C)=O)C(C)=O.
What is the InChIKey of methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate?
The InChIKey is NVBQVPIFZAGQLR-YDFGWWAZSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8(12)11(9(2)13)7-5-4-6-10(14)15-3/h4-7H,1-3H3/b6-4+,7-5+.
What are the key properties of methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate?
methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate has a molecular weight of 211.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-(diacetylamino)penta-2,4-dienoate is sourced from PubChem (CID 101397624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).