N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide

C27H53NO3 — CID 54226385

IUPACN-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide
SMILESCCCCCC=CCCCCCN(CC(O)CO)C(=O)CC(CC)CCCCCCC
InChIInChI=1S/C27H53NO3/c1-4-7-9-11-12-13-14-15-17-19-21-28(23-26(30)24-29)27(31)22-25(6-3)20-18-16-10-8-5-2/h12-13,25-26,29-30H,4-11,14-24H2,1-3H3
InChIKeyQGDJQVRIHZFXIR-UHFFFAOYSA-N
MW439.73 g/mol
LogP6.64
Rot. Bonds22

About N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide

N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide (PubChem CID 54226385) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide
PubChem CID54226385
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC NameN-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide
SMILESCCCCCC=CCCCCCN(CC(O)CO)C(=O)CC(CC)CCCCCCC
InChIInChI=1S/C27H53NO3/c1-4-7-9-11-12-13-14-15-17-19-21-28(23-26(30)24-29)27(31)22-25(6-3)20-18-16-10-8-5-2/h12-13,25-26,29-30H,4-11,14-24H2,1-3H3
InChIKeyQGDJQVRIHZFXIR-UHFFFAOYSA-N
XLogP6.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 56.64
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-dodec-6-enyl-3-ethyldecanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide (CID 54226385) is N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide is CCCCCC=CCCCCCN(CC(O)CO)C(=O)CC(CC)CCCCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide?
The InChIKey is QGDJQVRIHZFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-4-7-9-11-12-13-14-15-17-19-21-28(23-26(30)24-29)27(31)22-25(6-3)20-18-16-10-8-5-2/h12-13,25-26,29-30H,4-11,14-24H2,1-3H3.
What are the key properties of N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide?
N-(2,3-dihydroxypropyl)-N-dodec-6-enyl-3-ethyldecanamide has a molecular weight of 439.73 g/mol, XLogP of 6.64, 22 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-dodec-6-enyl-3-ethyldecanamide is sourced from PubChem (CID 54226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).