N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide

C54H107NO4 — CID 138202291

IUPACN-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide
SMILESCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-53(58)55-51(50-56)54(59)52(57)48-46-44-42-12-10-8-6-4-2/h12,42,51-52,54,56-57,59H,3-11,13-41,43-50H2,1-2H3,(H,55,58)/b42-12+
InChIKeyLIJZCSGDHQNBMN-YHCFINJFSA-N
MW834.45 g/mol
LogP16.34
Rot. Bonds50

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

N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide (PubChem CID 138202291) has the molecular formula C54H107NO4 and a molecular weight of 834.45 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide
PubChem CID138202291
Molecular FormulaC54H107NO4
Molecular Weight834.45 g/mol
Exact Mass833.82
IUPAC NameN-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide
SMILESCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-53(58)55-51(50-56)54(59)52(57)48-46-44-42-12-10-8-6-4-2/h12,42,51-52,54,56-57,59H,3-11,13-41,43-50H2,1-2H3,(H,55,58)/b42-12+
InChIKeyLIJZCSGDHQNBMN-YHCFINJFSA-N
XLogP16.34
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.45
LogP ≤ 516.34
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-trihydroxytetradec-8-en-2-yl]tetracontanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide (CID 138202291) is N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide is CCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide?
The InChIKey is LIJZCSGDHQNBMN-YHCFINJFSA-N. The full InChI is InChI=1S/C54H107NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-53(58)55-51(50-56)54(59)52(57)48-46-44-42-12-10-8-6-4-2/h12,42,51-52,54,56-57,59H,3-11,13-41,43-50H2,1-2H3,(H,55,58)/b42-12+.
What are the key properties of N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide?
N-[(E)-1,3,4-trihydroxytetradec-8-en-2-yl]tetracontanamide has a molecular weight of 834.45 g/mol, XLogP of 16.34, 50 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-trihydroxytetradec-8-en-2-yl]tetracontanamide is sourced from PubChem (CID 138202291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).