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

C18H29NO6 — CID 134981872

IUPACtert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate
SMILES[2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])COC(=O)OCC)C(=O)N(CC)CC
InChIInChI=1S/C18H29NO6/c1-7-19(8-2)16(21)14(13-15(20)25-18(4,5)6)11-10-12-24-17(22)23-9-3/h10-11,13H,7-9,12H2,1-6H3/b11-10+,14-13-/i10D,13D
InChIKeyXXHUULSBCSNIDZ-VROZMPRHSA-N
MW357.44 g/mol
LogP2.85
Rot. Bonds8

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

tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate (PubChem CID 134981872) has the molecular formula C18H29NO6 and a molecular weight of 357.44 g/mol. Its IUPAC name is tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate
PubChem CID134981872
Molecular FormulaC18H29NO6
Molecular Weight357.44 g/mol
Exact Mass357.21
IUPAC Nametert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate
SMILES[2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])COC(=O)OCC)C(=O)N(CC)CC
InChIInChI=1S/C18H29NO6/c1-7-19(8-2)16(21)14(13-15(20)25-18(4,5)6)11-10-12-24-17(22)23-9-3/h10-11,13H,7-9,12H2,1-6H3/b11-10+,14-13-/i10D,13D
InChIKeyXXHUULSBCSNIDZ-VROZMPRHSA-N
XLogP2.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate?
The IUPAC name of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate (CID 134981872) is tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate.
What is the SMILES notation for tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate?
The canonical SMILES for tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate is [2H]/C(C(=O)OC(C)(C)C)=C(\C=C(/[2H])COC(=O)OCC)C(=O)N(CC)CC.
What is the InChIKey of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate?
The InChIKey is XXHUULSBCSNIDZ-VROZMPRHSA-N. The full InChI is InChI=1S/C18H29NO6/c1-7-19(8-2)16(21)14(13-15(20)25-18(4,5)6)11-10-12-24-17(22)23-9-3/h10-11,13H,7-9,12H2,1-6H3/b11-10+,14-13-/i10D,13D.
What are the key properties of tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate?
tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate has a molecular weight of 357.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,4E)-2,5-dideuterio-3-(diethylcarbamoyl)-6-ethoxycarbonyloxyhexa-2,4-dienoate is sourced from PubChem (CID 134981872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).