ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate

C11H17NO3 — CID 5381635

IUPACethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate
SMILESCCOC(=O)/C(C(N)=O)=C(\C)C=C(C)C
InChIInChI=1S/C11H17NO3/c1-5-15-11(14)9(10(12)13)8(4)6-7(2)3/h6H,5H2,1-4H3,(H2,12,13)/b9-8+
InChIKeyOAZQTFGNEFSKAZ-CMDGGOBGSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds4

About ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate

ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate (PubChem CID 5381635) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate
PubChem CID5381635
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate
SMILESCCOC(=O)/C(C(N)=O)=C(\C)C=C(C)C
InChIInChI=1S/C11H17NO3/c1-5-15-11(14)9(10(12)13)8(4)6-7(2)3/h6H,5H2,1-4H3,(H2,12,13)/b9-8+
InChIKeyOAZQTFGNEFSKAZ-CMDGGOBGSA-N
XLogP1.32
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate (CID 5381635) is ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate is CCOC(=O)/C(C(N)=O)=C(\C)C=C(C)C.
What is the InChIKey of ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate?
The InChIKey is OAZQTFGNEFSKAZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-15-11(14)9(10(12)13)8(4)6-7(2)3/h6H,5H2,1-4H3,(H2,12,13)/b9-8+.
What are the key properties of ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate?
ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate has a molecular weight of 211.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-carbamoyl-3,5-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 5381635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).