[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate

C60H119NO2 — CID 54674628

IUPAC[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\CCCCOC(=O)CCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C60H119NO2/c1-6-9-12-15-18-21-22-23-24-25-26-27-29-32-37-43-52-59(54-46-40-47-57-63-60(62)55-48-56-61(4)5)53-45-39-34-33-38-44-51-58(49-41-35-30-20-17-14-11-8-3)50-42-36-31-28-19-16-13-10-7-2/h54,58H,6-53,55-57H2,1-5H3/b59-54+
InChIKeyMJHUSBACFYWZLF-QHQIVYCFSA-N
MW886.62 g/mol
LogP20.81
Rot. Bonds54

About [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate

[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate (PubChem CID 54674628) has the molecular formula C60H119NO2 and a molecular weight of 886.62 g/mol. Its IUPAC name is [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate
PubChem CID54674628
Molecular FormulaC60H119NO2
Molecular Weight886.62 g/mol
Exact Mass885.92
IUPAC Name[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCC/C(=C\CCCCOC(=O)CCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C60H119NO2/c1-6-9-12-15-18-21-22-23-24-25-26-27-29-32-37-43-52-59(54-46-40-47-57-63-60(62)55-48-56-61(4)5)53-45-39-34-33-38-44-51-58(49-41-35-30-20-17-14-11-8-3)50-42-36-31-28-19-16-13-10-7-2/h54,58H,6-53,55-57H2,1-5H3/b59-54+
InChIKeyMJHUSBACFYWZLF-QHQIVYCFSA-N
XLogP20.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.62
LogP ≤ 520.81
H-Bond Donors ≤ 50
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 [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate?
The IUPAC name of [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate (CID 54674628) is [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCCC/C(=C\CCCCOC(=O)CCCN(C)C)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate?
The InChIKey is MJHUSBACFYWZLF-QHQIVYCFSA-N. The full InChI is InChI=1S/C60H119NO2/c1-6-9-12-15-18-21-22-23-24-25-26-27-29-32-37-43-52-59(54-46-40-47-57-63-60(62)55-48-56-61(4)5)53-45-39-34-33-38-44-51-58(49-41-35-30-20-17-14-11-8-3)50-42-36-31-28-19-16-13-10-7-2/h54,58H,6-53,55-57H2,1-5H3/b59-54+.
What are the key properties of [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate?
[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate has a molecular weight of 886.62 g/mol, XLogP of 20.81, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 54674628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).