2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate

C15H23NO3 — CID 142598983

IUPAC2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate
SMILESCC/N=C/C=C(/C=C/C(=O)OC(=O)C(C)(C)C)CC
InChIInChI=1S/C15H23NO3/c1-6-12(10-11-16-7-2)8-9-13(17)19-14(18)15(3,4)5/h8-11H,6-7H2,1-5H3/b9-8+,12-10+,16-11+
InChIKeyPKMGMQXCGONJKP-IIFVLVBTSA-N
MW265.35 g/mol
LogP3.09
Rot. Bonds5

About 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate

2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate (PubChem CID 142598983) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate
PubChem CID142598983
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate
SMILESCC/N=C/C=C(/C=C/C(=O)OC(=O)C(C)(C)C)CC
InChIInChI=1S/C15H23NO3/c1-6-12(10-11-16-7-2)8-9-13(17)19-14(18)15(3,4)5/h8-11H,6-7H2,1-5H3/b9-8+,12-10+,16-11+
InChIKeyPKMGMQXCGONJKP-IIFVLVBTSA-N
XLogP3.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate?
The IUPAC name of 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate (CID 142598983) is 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate.
What is the SMILES notation for 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate?
The canonical SMILES for 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate is CC/N=C/C=C(/C=C/C(=O)OC(=O)C(C)(C)C)CC.
What is the InChIKey of 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate?
The InChIKey is PKMGMQXCGONJKP-IIFVLVBTSA-N. The full InChI is InChI=1S/C15H23NO3/c1-6-12(10-11-16-7-2)8-9-13(17)19-14(18)15(3,4)5/h8-11H,6-7H2,1-5H3/b9-8+,12-10+,16-11+.
What are the key properties of 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate?
2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate has a molecular weight of 265.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate is sourced from PubChem (CID 142598983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).