N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide

C68H135NO4 — CID 138302550

IUPACN-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H135NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-24-22-20-18-16-14-12-10-8-6-4-2/h54,56,65-66,68,70-71,73H,3-53,55,57-64H2,1-2H3,(H,69,72)/b56-54+
InChIKeyYAXVLJNEGDWJKZ-JFHLGGJVSA-N
MW1030.83 g/mol
LogP21.80
Rot. Bonds64

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

N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide (PubChem CID 138302550) has the molecular formula C68H135NO4 and a molecular weight of 1030.83 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide
PubChem CID138302550
Molecular FormulaC68H135NO4
Molecular Weight1030.83 g/mol
Exact Mass1030.04
IUPAC NameN-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H135NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-24-22-20-18-16-14-12-10-8-6-4-2/h54,56,65-66,68,70-71,73H,3-53,55,57-64H2,1-2H3,(H,69,72)/b56-54+
InChIKeyYAXVLJNEGDWJKZ-JFHLGGJVSA-N
XLogP21.80
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.83
LogP ≤ 521.80
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-trihydroxyhexacos-8-en-2-yl]dotetracontanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide (CID 138302550) is N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide is CCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide?
The InChIKey is YAXVLJNEGDWJKZ-JFHLGGJVSA-N. The full InChI is InChI=1S/C68H135NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-24-22-20-18-16-14-12-10-8-6-4-2/h54,56,65-66,68,70-71,73H,3-53,55,57-64H2,1-2H3,(H,69,72)/b56-54+.
What are the key properties of N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide?
N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dotetracontanamide has a molecular weight of 1030.83 g/mol, XLogP of 21.80, 64 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-trihydroxyhexacos-8-en-2-yl]dotetracontanamide is sourced from PubChem (CID 138302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).