2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene

C29H55BrN2O2 — CID 134207666

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCC/C(C)=C/CC/C=C(\C)CCCCCCC
InChIInChI=1S/C22H42.C7H13BrN2O2/c1-5-7-9-11-13-17-21(3)19-15-16-20-22(4)18-14-12-10-8-6-2;1-3-7(8,4-2)5(11)10-6(9)12/h19-20H,5-18H2,1-4H3;3-4H2,1-2H3,(H3,9,10,11,12)/b21-19+,22-20+;
InChIKeyYOKJWJZWQIMDAV-ULQNKYRSSA-N
MW543.68 g/mol
LogP9.52
Rot. Bonds18

About 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene

2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene (PubChem CID 134207666) has the molecular formula C29H55BrN2O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene
PubChem CID134207666
Molecular FormulaC29H55BrN2O2
Molecular Weight543.68 g/mol
Exact Mass542.34
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCCCCC/C(C)=C/CC/C=C(\C)CCCCCCC
InChIInChI=1S/C22H42.C7H13BrN2O2/c1-5-7-9-11-13-17-21(3)19-15-16-20-22(4)18-14-12-10-8-6-2;1-3-7(8,4-2)5(11)10-6(9)12/h19-20H,5-18H2,1-4H3;3-4H2,1-2H3,(H3,9,10,11,12)/b21-19+,22-20+;
InChIKeyYOKJWJZWQIMDAV-ULQNKYRSSA-N
XLogP9.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 59.52
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;(8E,12E)-8,13-dimethylicosa-8,12-diene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene (CID 134207666) is 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene is CCC(Br)(CC)C(=O)NC(N)=O.CCCCCCC/C(C)=C/CC/C=C(\C)CCCCCCC.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene?
The InChIKey is YOKJWJZWQIMDAV-ULQNKYRSSA-N. The full InChI is InChI=1S/C22H42.C7H13BrN2O2/c1-5-7-9-11-13-17-21(3)19-15-16-20-22(4)18-14-12-10-8-6-2;1-3-7(8,4-2)5(11)10-6(9)12/h19-20H,5-18H2,1-4H3;3-4H2,1-2H3,(H3,9,10,11,12)/b21-19+,22-20+;.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene?
2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene has a molecular weight of 543.68 g/mol, XLogP of 9.52, 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;(8E,12E)-8,13-dimethylicosa-8,12-diene is sourced from PubChem (CID 134207666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).