2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)

C87H173BrN2O2 — CID 173431920

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)
SMILESC=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/8C10H20.C7H13BrN2O2/c8*1-3-5-7-9-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h8*3H,1,4-10H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyKKLCWVRFLDAUNA-UHFFFAOYSA-N
MW1359.26 g/mol
LogP32.52
Rot. Bonds59

About 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)

2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene) (PubChem CID 173431920) has the molecular formula C87H173BrN2O2 and a molecular weight of 1359.26 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene).

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)
PubChem CID173431920
Molecular FormulaC87H173BrN2O2
Molecular Weight1359.26 g/mol
Exact Mass1357.27
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)
SMILESC=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/8C10H20.C7H13BrN2O2/c8*1-3-5-7-9-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h8*3H,1,4-10H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyKKLCWVRFLDAUNA-UHFFFAOYSA-N
XLogP32.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds59
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.26
LogP ≤ 532.52
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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Related Compounds

2-bromo-N-carbamoyl-2-ethylbutanamide;buta-1,3-diene;dodecane
CID 87212148
2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene
CID 87352623
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene
CID 87557706
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-octadec-9-ene
CID 87587318
2-bromo-N-carbamoyl-2-ethylbutanamide;oct-1-ene
CID 87655270
2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene
CID 87740956
2-bromo-N-carbamoyl-2-ethylbutanamide;dodec-1-ene
CID 87742387
2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 87902355
2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene
CID 87925389
2-bromo-N-carbamoyl-2-ethylbutanamide;hexacosane
CID 88390730
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-11-ethenyloctadec-8-ene
CID 134207660
2-bromo-N-carbamoyl-2-ethylbutanamide;(8E,12E)-8,13-dimethylicosa-8,12-diene
CID 134207666

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene) (CID 173431920) is 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene).
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene) is C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.C=CCCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)?
The InChIKey is KKLCWVRFLDAUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/8C10H20.C7H13BrN2O2/c8*1-3-5-7-9-10-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h8*3H,1,4-10H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene)?
2-bromo-N-carbamoyl-2-ethylbutanamide;octakis(dec-1-ene) has a molecular weight of 1359.26 g/mol, XLogP of 32.52, 59 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;octakis(dec-1-ene) is sourced from PubChem (CID 173431920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).