N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide

C38H75NO4 — CID 138153053

IUPACN-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide
SMILESCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24+
InChIKeyFLFDBHAHSRSSSK-SHHOIMCASA-N
MW610.02 g/mol
LogP10.09
Rot. Bonds34

About N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide

N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide (PubChem CID 138153053) has the molecular formula C38H75NO4 and a molecular weight of 610.02 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide
PubChem CID138153053
Molecular FormulaC38H75NO4
Molecular Weight610.02 g/mol
Exact Mass609.57
IUPAC NameN-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide
SMILESCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24+
InChIKeyFLFDBHAHSRSSSK-SHHOIMCASA-N
XLogP10.09
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.02
LogP ≤ 510.09
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 N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide (CID 138153053) is N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide is CCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide?
The InChIKey is FLFDBHAHSRSSSK-SHHOIMCASA-N. The full InChI is InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24+.
What are the key properties of N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide?
N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide has a molecular weight of 610.02 g/mol, XLogP of 10.09, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide is sourced from PubChem (CID 138153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).