N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide

C68H137NO4 — CID 138193702

IUPACN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-67(72)68(73)69-65(64-70)66(71)62-60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-67,70-72H,3-64H2,1-2H3,(H,69,73)
InChIKeyKHTGVYRJOXUCJX-UHFFFAOYSA-N
MW1032.85 g/mol
LogP22.02
Rot. Bonds65

About N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide

N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide (PubChem CID 138193702) has the molecular formula C68H137NO4 and a molecular weight of 1032.85 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide
PubChem CID138193702
Molecular FormulaC68H137NO4
Molecular Weight1032.85 g/mol
Exact Mass1032.05
IUPAC NameN-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-67(72)68(73)69-65(64-70)66(71)62-60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-67,70-72H,3-64H2,1-2H3,(H,69,73)
InChIKeyKHTGVYRJOXUCJX-UHFFFAOYSA-N
XLogP22.02
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds65
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.85
LogP ≤ 522.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxynonadecanamide
CID 138124268
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
CID 138236672
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
CID 138251603
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxynonacosanamide
CID 138191913
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxydocosanamide
CID 138312003
N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
CID 138246713
N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
CID 138179664

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide?
The IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide (CID 138193702) is N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide?
The canonical SMILES for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide?
The InChIKey is KHTGVYRJOXUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-67(72)68(73)69-65(64-70)66(71)62-60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h65-67,70-72H,3-64H2,1-2H3,(H,69,73).
What are the key properties of N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide?
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide has a molecular weight of 1032.85 g/mol, XLogP of 22.02, 65 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide is sourced from PubChem (CID 138193702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).