[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate

C12H18N2O6 — CID 6081699

IUPAC[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate
SMILESCCCC(=O)OC(=O)N/C=C/NC(=O)OC(=O)CCC
InChIInChI=1S/C12H18N2O6/c1-3-5-9(15)19-11(17)13-7-8-14-12(18)20-10(16)6-4-2/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,18)/b8-7+
InChIKeyYSEUQENBVRDPIG-BQYQJAHWSA-N
MW286.28 g/mol
LogP1.56
Rot. Bonds6

About [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate

[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate (PubChem CID 6081699) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate.

Molecular Properties

Compound Name[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate
PubChem CID6081699
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate
SMILESCCCC(=O)OC(=O)N/C=C/NC(=O)OC(=O)CCC
InChIInChI=1S/C12H18N2O6/c1-3-5-9(15)19-11(17)13-7-8-14-12(18)20-10(16)6-4-2/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,18)/b8-7+
InChIKeyYSEUQENBVRDPIG-BQYQJAHWSA-N
XLogP1.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibutanoyl butanedioate
CID 88643975
sodium;butanoyl butanoate;hydride
CID 173362700
CID 173079195
CID 173079195
[(E)-1,2-dihydroxyethenyl] butanoate
CID 88981907
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
3-aminopropanoyl butanoate
CID 175598137
CID 171374935
CID 171374935
(prop-1-enylamino) butanoate
CID 175361993
butanoyl 4-amino-4-oxobutanoate
CID 154449592
butanoyl 2-methylidenebutanoate
CID 170553268
hydroxycarbamoyl octanoate
CID 175333347

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate?
The IUPAC name of [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate (CID 6081699) is [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate.
What is the SMILES notation for [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate?
The canonical SMILES for [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate is CCCC(=O)OC(=O)N/C=C/NC(=O)OC(=O)CCC.
What is the InChIKey of [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate?
The InChIKey is YSEUQENBVRDPIG-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-5-9(15)19-11(17)13-7-8-14-12(18)20-10(16)6-4-2/h7-8H,3-6H2,1-2H3,(H,13,17)(H,14,18)/b8-7+.
What are the key properties of [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate?
[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate has a molecular weight of 286.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate is sourced from PubChem (CID 6081699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).