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

C35H67NO4 — CID 138288194

IUPAC(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
SMILESCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C35H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-21-12-10-8-6-4-2/h15-16,21,23,32-33,35,37-38,40H,3-14,17-20,22,24-31H2,1-2H3,(H,36,39)/b16-15-,23-21+
InChIKeyWIIDHGWNBLUAFY-UNYJLYLKSA-N
MW565.92 g/mol
LogP8.70
Rot. Bonds30

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

(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide (PubChem CID 138288194) has the molecular formula C35H67NO4 and a molecular weight of 565.92 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
PubChem CID138288194
Molecular FormulaC35H67NO4
Molecular Weight565.92 g/mol
Exact Mass565.51
IUPAC Name(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
SMILESCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C35H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-21-12-10-8-6-4-2/h15-16,21,23,32-33,35,37-38,40H,3-14,17-20,22,24-31H2,1-2H3,(H,36,39)/b16-15-,23-21+
InChIKeyWIIDHGWNBLUAFY-UNYJLYLKSA-N
XLogP8.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 58.70
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
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
(Z)-N-[(E)-1,3,4-trihydroxypentacos-8-en-2-yl]henicos-9-enamide
CID 138121617

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide (CID 138288194) is (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide is CCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide?
The InChIKey is WIIDHGWNBLUAFY-UNYJLYLKSA-N. The full InChI is InChI=1S/C35H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-21-12-10-8-6-4-2/h15-16,21,23,32-33,35,37-38,40H,3-14,17-20,22,24-31H2,1-2H3,(H,36,39)/b16-15-,23-21+.
What are the key properties of (Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide?
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide has a molecular weight of 565.92 g/mol, XLogP of 8.70, 30 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-trihydroxypentadec-8-en-2-yl]icos-11-enamide is sourced from PubChem (CID 138288194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).