[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate

C62H123NO2 — CID 54675097

IUPAC[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC/C=C(/CCCCCCCCCC)CCCCCCCCCCC)CC(C)CC(C)COC(=O)CCCN(C)C
InChIInChI=1S/C62H123NO2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-51-61(56-58(4)55-59(5)57-65-62(64)53-47-54-63(6)7)52-46-41-36-35-39-44-50-60(48-42-37-32-22-19-16-13-10-3)49-43-38-33-30-21-18-15-12-9-2/h50,58-59,61H,8-49,51-57H2,1-7H3/b60-50-
InChIKeyKTEHYUBTNGSSBL-BAAQFVISSA-N
MW914.67 g/mol
LogP21.30
Rot. Bonds54

About [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate

[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate (PubChem CID 54675097) has the molecular formula C62H123NO2 and a molecular weight of 914.67 g/mol. Its IUPAC name is [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate
PubChem CID54675097
Molecular FormulaC62H123NO2
Molecular Weight914.67 g/mol
Exact Mass913.96
IUPAC Name[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC/C=C(/CCCCCCCCCC)CCCCCCCCCCC)CC(C)CC(C)COC(=O)CCCN(C)C
InChIInChI=1S/C62H123NO2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-51-61(56-58(4)55-59(5)57-65-62(64)53-47-54-63(6)7)52-46-41-36-35-39-44-50-60(48-42-37-32-22-19-16-13-10-3)49-43-38-33-30-21-18-15-12-9-2/h50,58-59,61H,8-49,51-57H2,1-7H3/b60-50-
InChIKeyKTEHYUBTNGSSBL-BAAQFVISSA-N
XLogP21.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.67
LogP ≤ 521.30
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 [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate?
The IUPAC name of [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate (CID 54675097) is [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCC/C=C(/CCCCCCCCCC)CCCCCCCCCCC)CC(C)CC(C)COC(=O)CCCN(C)C.
What is the InChIKey of [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate?
The InChIKey is KTEHYUBTNGSSBL-BAAQFVISSA-N. The full InChI is InChI=1S/C62H123NO2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-51-61(56-58(4)55-59(5)57-65-62(64)53-47-54-63(6)7)52-46-41-36-35-39-44-50-60(48-42-37-32-22-19-16-13-10-3)49-43-38-33-30-21-18-15-12-9-2/h50,58-59,61H,8-49,51-57H2,1-7H3/b60-50-.
What are the key properties of [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate?
[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate has a molecular weight of 914.67 g/mol, XLogP of 21.30, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 54675097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).