N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide

C67H133NO4 — CID 138126219

IUPACN-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H133NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-66(71)68-64(63-69)67(72)65(70)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h53,55,64-65,67,69-70,72H,3-52,54,56-63H2,1-2H3,(H,68,71)/b55-53+
InChIKeyBGNSOQGXWLTRNR-YHKJFPABSA-N
MW1016.80 g/mol
LogP21.41
Rot. Bonds63

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

N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide (PubChem CID 138126219) has the molecular formula C67H133NO4 and a molecular weight of 1016.80 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
PubChem CID138126219
Molecular FormulaC67H133NO4
Molecular Weight1016.80 g/mol
Exact Mass1016.02
IUPAC NameN-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H133NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-66(71)68-64(63-69)67(72)65(70)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h53,55,64-65,67,69-70,72H,3-52,54,56-63H2,1-2H3,(H,68,71)/b55-53+
InChIKeyBGNSOQGXWLTRNR-YHKJFPABSA-N
XLogP21.41
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds63
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.80
LogP ≤ 521.41
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
(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 N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide (CID 138126219) is N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide?
The InChIKey is BGNSOQGXWLTRNR-YHKJFPABSA-N. The full InChI is InChI=1S/C67H133NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-66(71)68-64(63-69)67(72)65(70)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h53,55,64-65,67,69-70,72H,3-52,54,56-63H2,1-2H3,(H,68,71)/b55-53+.
What are the key properties of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide?
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide has a molecular weight of 1016.80 g/mol, XLogP of 21.41, 63 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-trihydroxynonacos-8-en-2-yl]octatriacontanamide is sourced from PubChem (CID 138126219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).