decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate

C50H95NO2 — CID 172556991

IUPACdecyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate
SMILESCCCCC/C=C\CCCC(CCC/C=C\CCCCC)CNC(C/C=C/C(=O)OCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C50H95NO2/c1-5-9-13-17-21-25-26-27-30-34-38-43-49(44-40-45-50(52)53-46-39-35-31-24-20-16-12-8-4)51-47-48(41-36-32-28-22-18-14-10-6-2)42-37-33-29-23-19-15-11-7-3/h22-23,28-29,40,45,48-49,51H,5-21,24-27,30-39,41-44,46-47H2,1-4H3/b28-22-,29-23-,45-40+
InChIKeyNTTJVCFAVPJMHH-BLUZMYPYSA-N
MW742.31 g/mol
LogP16.51
Rot. Bonds43

About decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate

decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate (PubChem CID 172556991) has the molecular formula C50H95NO2 and a molecular weight of 742.31 g/mol. Its IUPAC name is decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate.

Molecular Properties

Compound Namedecyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate
PubChem CID172556991
Molecular FormulaC50H95NO2
Molecular Weight742.31 g/mol
Exact Mass741.74
IUPAC Namedecyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate
SMILESCCCCC/C=C\CCCC(CCC/C=C\CCCCC)CNC(C/C=C/C(=O)OCCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C50H95NO2/c1-5-9-13-17-21-25-26-27-30-34-38-43-49(44-40-45-50(52)53-46-39-35-31-24-20-16-12-8-4)51-47-48(41-36-32-28-22-18-14-10-6-2)42-37-33-29-23-19-15-11-7-3/h22-23,28-29,40,45,48-49,51H,5-21,24-27,30-39,41-44,46-47H2,1-4H3/b28-22-,29-23-,45-40+
InChIKeyNTTJVCFAVPJMHH-BLUZMYPYSA-N
XLogP16.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.31
LogP ≤ 516.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate with MolForge

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Related Compounds

bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
butyl icos-2-enoate
CID 91561454
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-dodec-7-enoxy-4-oxobut-2-enoic acid
CID 156869813
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate?
The IUPAC name of decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate (CID 172556991) is decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate.
What is the SMILES notation for decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate?
The canonical SMILES for decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate is CCCCC/C=C\CCCC(CCC/C=C\CCCCC)CNC(C/C=C/C(=O)OCCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate?
The InChIKey is NTTJVCFAVPJMHH-BLUZMYPYSA-N. The full InChI is InChI=1S/C50H95NO2/c1-5-9-13-17-21-25-26-27-30-34-38-43-49(44-40-45-50(52)53-46-39-35-31-24-20-16-12-8-4)51-47-48(41-36-32-28-22-18-14-10-6-2)42-37-33-29-23-19-15-11-7-3/h22-23,28-29,40,45,48-49,51H,5-21,24-27,30-39,41-44,46-47H2,1-4H3/b28-22-,29-23-,45-40+.
What are the key properties of decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate?
decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate has a molecular weight of 742.31 g/mol, XLogP of 16.51, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate is sourced from PubChem (CID 172556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).