(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide

C42H81NO4 — CID 138152059

IUPAC(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide
SMILESCCCCCC/C=C\CCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-40(45)42(47)39(38-44)43-41(46)37-35-33-31-28-12-10-8-6-4-2/h28-31,39-40,42,44-45,47H,3-27,32-38H2,1-2H3,(H,43,46)/b30-29+,31-28-
InChIKeyFICXRAZAYHDUMK-AJZATQQTSA-N
MW664.11 g/mol
LogP11.43
Rot. Bonds37

About (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide

(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide (PubChem CID 138152059) has the molecular formula C42H81NO4 and a molecular weight of 664.11 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide
PubChem CID138152059
Molecular FormulaC42H81NO4
Molecular Weight664.11 g/mol
Exact Mass663.62
IUPAC Name(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide
SMILESCCCCCC/C=C\CCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-40(45)42(47)39(38-44)43-41(46)37-35-33-31-28-12-10-8-6-4-2/h28-31,39-40,42,44-45,47H,3-27,32-38H2,1-2H3,(H,43,46)/b30-29+,31-28-
InChIKeyFICXRAZAYHDUMK-AJZATQQTSA-N
XLogP11.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.11
LogP ≤ 511.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide
CID 138231958
(Z)-N-[(8E,12E)-1,3,4-trihydroxytriaconta-8,12-dien-2-yl]dodec-5-enamide
CID 138172982
N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide
CID 138202291
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide
CID 138232743
N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide
CID 138302550
N-[(E)-1,3,4-trihydroxytricos-8-en-2-yl]tetratriacontanamide
CID 138292499
(Z)-N-[(E)-1,3,4-trihydroxypentacos-8-en-2-yl]pentacos-11-enamide
CID 138255246
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide?
The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide (CID 138152059) is (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide is CCCCCC/C=C\CCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide?
The InChIKey is FICXRAZAYHDUMK-AJZATQQTSA-N. The full InChI is InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-40(45)42(47)39(38-44)43-41(46)37-35-33-31-28-12-10-8-6-4-2/h28-31,39-40,42,44-45,47H,3-27,32-38H2,1-2H3,(H,43,46)/b30-29+,31-28-.
What are the key properties of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide?
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide has a molecular weight of 664.11 g/mol, XLogP of 11.43, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dodec-5-enamide is sourced from PubChem (CID 138152059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).