N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide

C31H61NO3 — CID 10217733

IUPACN-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide
SMILESCCCCC/C=C/CCCCCN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31(35)32(28-30(34)29-33)27-25-23-21-19-14-12-10-8-6-4-2/h12,14,30,33-34H,3-11,13,15-29H2,1-2H3/b14-12+
InChIKeyMSFLHKPZYRRBIT-WYMLVPIESA-N
MW495.83 g/mol
LogP8.35
Rot. Bonds27

About N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide

N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide (PubChem CID 10217733) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide
PubChem CID10217733
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC NameN-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide
SMILESCCCCC/C=C/CCCCCN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31(35)32(28-30(34)29-33)27-25-23-21-19-14-12-10-8-6-4-2/h12,14,30,33-34H,3-11,13,15-29H2,1-2H3/b14-12+
InChIKeyMSFLHKPZYRRBIT-WYMLVPIESA-N
XLogP8.35
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide (CID 10217733) is N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide is CCCCC/C=C/CCCCCN(CC(O)CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide?
The InChIKey is MSFLHKPZYRRBIT-WYMLVPIESA-N. The full InChI is InChI=1S/C31H61NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31(35)32(28-30(34)29-33)27-25-23-21-19-14-12-10-8-6-4-2/h12,14,30,33-34H,3-11,13,15-29H2,1-2H3/b14-12+.
What are the key properties of N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide?
N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide has a molecular weight of 495.83 g/mol, XLogP of 8.35, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-N-[(E)-dodec-6-enyl]hexadecanamide is sourced from PubChem (CID 10217733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).