2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene

C27H51BrN2O2 — CID 134207660

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene
SMILESC=CC(C/C=C/CCCCCCC)CCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C20H38.C7H13BrN2O2/c1-4-7-9-11-12-13-15-17-19-20(6-3)18-16-14-10-8-5-2;1-3-7(8,4-2)5(11)10-6(9)12/h6,15,17,20H,3-5,7-14,16,18-19H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)/b17-15+;
InChIKeyBHHUALIOOJCFMU-INTLEYBYSA-N
MW515.62 g/mol
LogP8.59
Rot. Bonds18

About 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene

2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene (PubChem CID 134207660) has the molecular formula C27H51BrN2O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene
PubChem CID134207660
Molecular FormulaC27H51BrN2O2
Molecular Weight515.62 g/mol
Exact Mass514.31
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene
SMILESC=CC(C/C=C/CCCCCCC)CCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C20H38.C7H13BrN2O2/c1-4-7-9-11-12-13-15-17-19-20(6-3)18-16-14-10-8-5-2;1-3-7(8,4-2)5(11)10-6(9)12/h6,15,17,20H,3-5,7-14,16,18-19H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)/b17-15+;
InChIKeyBHHUALIOOJCFMU-INTLEYBYSA-N
XLogP8.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene (CID 134207660) is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene is C=CC(C/C=C/CCCCCCC)CCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene?
The InChIKey is BHHUALIOOJCFMU-INTLEYBYSA-N. The full InChI is InChI=1S/C20H38.C7H13BrN2O2/c1-4-7-9-11-12-13-15-17-19-20(6-3)18-16-14-10-8-5-2;1-3-7(8,4-2)5(11)10-6(9)12/h6,15,17,20H,3-5,7-14,16,18-19H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)/b17-15+;.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene has a molecular weight of 515.62 g/mol, XLogP of 8.59, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene is sourced from PubChem (CID 134207660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).