N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide

C53H107NO4 — CID 138236672

IUPACN-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C53H107NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-52(57)53(58)54-50(49-55)51(56)47-45-43-41-39-14-12-10-8-6-4-2/h50-52,55-57H,3-49H2,1-2H3,(H,54,58)
InChIKeyPLNMBXLXQXXSPH-UHFFFAOYSA-N
MW822.44 g/mol
LogP16.17
Rot. Bonds50

About N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide

N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide (PubChem CID 138236672) has the molecular formula C53H107NO4 and a molecular weight of 822.44 g/mol. Its IUPAC name is N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
PubChem CID138236672
Molecular FormulaC53H107NO4
Molecular Weight822.44 g/mol
Exact Mass821.82
IUPAC NameN-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C53H107NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-52(57)53(58)54-50(49-55)51(56)47-45-43-41-39-14-12-10-8-6-4-2/h50-52,55-57H,3-49H2,1-2H3,(H,54,58)
InChIKeyPLNMBXLXQXXSPH-UHFFFAOYSA-N
XLogP16.17
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.44
LogP ≤ 516.17
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-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
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxyicosanamide
CID 138147990

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide?
The IUPAC name of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide (CID 138236672) is N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide.
What is the SMILES notation for N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide?
The canonical SMILES for N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide?
The InChIKey is PLNMBXLXQXXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H107NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-52(57)53(58)54-50(49-55)51(56)47-45-43-41-39-14-12-10-8-6-4-2/h50-52,55-57H,3-49H2,1-2H3,(H,54,58).
What are the key properties of N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide?
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide has a molecular weight of 822.44 g/mol, XLogP of 16.17, 50 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxyoctatriacontanamide is sourced from PubChem (CID 138236672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).