2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene

C25H49BrN2O2 — CID 87587318

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C18H36.C7H13BrN2O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h17-18H,3-16H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)/b18-17+;
InChIKeyDQKJGLNWRHOMGI-ZAGWXBKKSA-N
MW489.58 g/mol
LogP8.18
Rot. Bonds17

About 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene

2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene (PubChem CID 87587318) has the molecular formula C25H49BrN2O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene
PubChem CID87587318
Molecular FormulaC25H49BrN2O2
Molecular Weight489.58 g/mol
Exact Mass488.30
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C18H36.C7H13BrN2O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h17-18H,3-16H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)/b18-17+;
InChIKeyDQKJGLNWRHOMGI-ZAGWXBKKSA-N
XLogP8.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 58.18
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)-octadec-9-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene (CID 87587318) is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene is CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene?
The InChIKey is DQKJGLNWRHOMGI-ZAGWXBKKSA-N. The full InChI is InChI=1S/C18H36.C7H13BrN2O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h17-18H,3-16H2,1-2H3;3-4H2,1-2H3,(H3,9,10,11,12)/b18-17+;.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene has a molecular weight of 489.58 g/mol, XLogP of 8.18, 17 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)-octadec-9-ene is sourced from PubChem (CID 87587318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).