(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide

C42H81NO4 — CID 138170618

IUPAC(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide
SMILESCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCC
InChIInChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h21-22,28,30,39-40,42,44-45,47H,3-20,23-27,29,31-38H2,1-2H3,(H,43,46)/b22-21-,30-28+
InChIKeyHOGZTNPESSGQPY-YNCFLIIMSA-N
MW664.11 g/mol
LogP11.43
Rot. Bonds37

About (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide

(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide (PubChem CID 138170618) has the molecular formula C42H81NO4 and a molecular weight of 664.11 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide
PubChem CID138170618
Molecular FormulaC42H81NO4
Molecular Weight664.11 g/mol
Exact Mass663.62
IUPAC Name(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide
SMILESCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCC
InChIInChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h21-22,28,30,39-40,42,44-45,47H,3-20,23-27,29,31-38H2,1-2H3,(H,43,46)/b22-21-,30-28+
InChIKeyHOGZTNPESSGQPY-YNCFLIIMSA-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

N-[(E)-1,3,4-trihydroxynonadec-8-en-2-yl]hexatriacontanamide
CID 138310462
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
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
CID 138140733
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
CID 138211500
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
CID 138126219
(Z)-N-[(E)-1,3,4-trihydroxyhexadec-8-en-2-yl]triacont-15-enamide
CID 138143874

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide (CID 138170618) is (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide is CCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide?
The InChIKey is HOGZTNPESSGQPY-YNCFLIIMSA-N. The full InChI is InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h21-22,28,30,39-40,42,44-45,47H,3-20,23-27,29,31-38H2,1-2H3,(H,43,46)/b22-21-,30-28+.
What are the key properties of (Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide?
(Z)-N-[(E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracos-11-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-trihydroxyoctadec-8-en-2-yl]tetracos-11-enamide is sourced from PubChem (CID 138170618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).