tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate

C15H25NO4 — CID 59869349

IUPACtert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate
SMILESCC/C=C\CC(=O)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-6-7-9-12(17)14(19)16-11-8-10-13(18)20-15(2,3)4/h6-7H,5,8-11H2,1-4H3,(H,16,19)/b7-6-
InChIKeyFHIBETIGHOLOKJ-SREVYHEPSA-N
MW283.37 g/mol
LogP2.15
Rot. Bonds8

About tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate

tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate (PubChem CID 59869349) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate
PubChem CID59869349
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate
SMILESCC/C=C\CC(=O)C(=O)NCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-5-6-7-9-12(17)14(19)16-11-8-10-13(18)20-15(2,3)4/h6-7H,5,8-11H2,1-4H3,(H,16,19)/b7-6-
InChIKeyFHIBETIGHOLOKJ-SREVYHEPSA-N
XLogP2.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate (CID 59869349) is tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate is CC/C=C\CC(=O)C(=O)NCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate?
The InChIKey is FHIBETIGHOLOKJ-SREVYHEPSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-6-7-9-12(17)14(19)16-11-8-10-13(18)20-15(2,3)4/h6-7H,5,8-11H2,1-4H3,(H,16,19)/b7-6-.
What are the key properties of tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate?
tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate has a molecular weight of 283.37 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-2-oxohept-4-enoyl]amino]butanoate is sourced from PubChem (CID 59869349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).