2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide

C28H54N2O2 — CID 87965247

IUPAC2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
SMILESCCCCCCCCCC/C=C/C(CC(=O)NCCCCCC)C(=O)NCCCCCC
InChIInChI=1S/C28H54N2O2/c1-4-7-10-13-14-15-16-17-18-19-22-26(28(32)30-24-21-12-9-6-3)25-27(31)29-23-20-11-8-5-2/h19,22,26H,4-18,20-21,23-25H2,1-3H3,(H,29,31)(H,30,32)/b22-19+
InChIKeyLLKUXLDCIPNIFM-ZBJSNUHESA-N
MW450.75 g/mol
LogP7.47
Rot. Bonds23

About 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide

2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide (PubChem CID 87965247) has the molecular formula C28H54N2O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide.

Molecular Properties

Compound Name2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
PubChem CID87965247
Molecular FormulaC28H54N2O2
Molecular Weight450.75 g/mol
Exact Mass450.42
IUPAC Name2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide
SMILESCCCCCCCCCC/C=C/C(CC(=O)NCCCCCC)C(=O)NCCCCCC
InChIInChI=1S/C28H54N2O2/c1-4-7-10-13-14-15-16-17-18-19-22-26(28(32)30-24-21-12-9-6-3)25-27(31)29-23-20-11-8-5-2/h19,22,26H,4-18,20-21,23-25H2,1-3H3,(H,29,31)(H,30,32)/b22-19+
InChIKeyLLKUXLDCIPNIFM-ZBJSNUHESA-N
XLogP7.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[2-(octadecylamino)-2-oxoethyl]icos-3-enoic acid
CID 155278641
2-dodec-1-enyl-N-(3-hydroxypropyl)butanediamide
CID 141484953
3-(2-sulfanylethylcarbamoyl)undec-4-enoic acid
CID 139946963
N-(16-hydroxyoctadec-14-enyl)tetradecanamide
CID 87918867
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide?
The IUPAC name of 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide (CID 87965247) is 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide.
What is the SMILES notation for 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide?
The canonical SMILES for 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide is CCCCCCCCCC/C=C/C(CC(=O)NCCCCCC)C(=O)NCCCCCC.
What is the InChIKey of 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide?
The InChIKey is LLKUXLDCIPNIFM-ZBJSNUHESA-N. The full InChI is InChI=1S/C28H54N2O2/c1-4-7-10-13-14-15-16-17-18-19-22-26(28(32)30-24-21-12-9-6-3)25-27(31)29-23-20-11-8-5-2/h19,22,26H,4-18,20-21,23-25H2,1-3H3,(H,29,31)(H,30,32)/b22-19+.
What are the key properties of 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide?
2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide has a molecular weight of 450.75 g/mol, XLogP of 7.47, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-dodec-1-enyl]-N,N'-dihexylbutanediamide is sourced from PubChem (CID 87965247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).