tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate

C19H32N2O4 — CID 134981981

IUPACtert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate
SMILES[2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C19H32N2O4/c1-8-20(9-2)16(22)13-12-15(18(24)21(10-3)11-4)14-17(23)25-19(5,6)7/h12-14H,8-11H2,1-7H3/b13-12+,15-14-/i13D,14D
InChIKeyVJHQCIMLZFMBHB-YEONEKMVSA-N
MW354.49 g/mol
LogP2.55
Rot. Bonds8

About tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate

tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate (PubChem CID 134981981) has the molecular formula C19H32N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate
PubChem CID134981981
Molecular FormulaC19H32N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nametert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate
SMILES[2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C19H32N2O4/c1-8-20(9-2)16(22)13-12-15(18(24)21(10-3)11-4)14-17(23)25-19(5,6)7/h12-14H,8-11H2,1-7H3/b13-12+,15-14-/i13D,14D
InChIKeyVJHQCIMLZFMBHB-YEONEKMVSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.55
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 tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate?
The IUPAC name of tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate (CID 134981981) is tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate.
What is the SMILES notation for tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate?
The canonical SMILES for tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate is [2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])C(=O)N(CC)CC)C(=O)N(CC)CC.
What is the InChIKey of tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate?
The InChIKey is VJHQCIMLZFMBHB-YEONEKMVSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-8-20(9-2)16(22)13-12-15(18(24)21(10-3)11-4)14-17(23)25-19(5,6)7/h12-14H,8-11H2,1-7H3/b13-12+,15-14-/i13D,14D.
What are the key properties of tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate?
tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate has a molecular weight of 354.49 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,4E)-2,5-dideuterio-6-(diethylamino)-3-(diethylcarbamoyl)-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 134981981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).