(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide

C36H69NO4 — CID 138232743

IUPAC(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21-22,24,33-34,36,38-39,41H,3-17,19-20,23,25-32H2,1-2H3,(H,37,40)/b21-18-,24-22+
InChIKeyOZISLMYNSDAAOH-SJSCYNRQSA-N
MW579.95 g/mol
LogP9.09
Rot. Bonds31

About (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide

(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide (PubChem CID 138232743) has the molecular formula C36H69NO4 and a molecular weight of 579.95 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide
PubChem CID138232743
Molecular FormulaC36H69NO4
Molecular Weight579.95 g/mol
Exact Mass579.52
IUPAC Name(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21-22,24,33-34,36,38-39,41H,3-17,19-20,23,25-32H2,1-2H3,(H,37,40)/b21-18-,24-22+
InChIKeyOZISLMYNSDAAOH-SJSCYNRQSA-N
XLogP9.09
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 59.09
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-trihydroxyicos-8-en-2-yl]hexadec-7-enamide?
The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide (CID 138232743) is (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide is CCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide?
The InChIKey is OZISLMYNSDAAOH-SJSCYNRQSA-N. The full InChI is InChI=1S/C36H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21-22,24,33-34,36,38-39,41H,3-17,19-20,23,25-32H2,1-2H3,(H,37,40)/b21-18-,24-22+.
What are the key properties of (Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide?
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexadec-7-enamide has a molecular weight of 579.95 g/mol, XLogP of 9.09, 31 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-trihydroxyicos-8-en-2-yl]hexadec-7-enamide is sourced from PubChem (CID 138232743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).