N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide

C37H75NO4 — CID 138238433

IUPACN-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
SMILESCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(40)34(33-39)38-37(42)36(41)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h34-36,39-41H,3-33H2,1-2H3,(H,38,42)
InChIKeyPQRPGJXBRWUSTE-UHFFFAOYSA-N
MW598.01 g/mol
LogP9.93
Rot. Bonds34

About N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide

N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide (PubChem CID 138238433) has the molecular formula C37H75NO4 and a molecular weight of 598.01 g/mol. Its IUPAC name is N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
PubChem CID138238433
Molecular FormulaC37H75NO4
Molecular Weight598.01 g/mol
Exact Mass597.57
IUPAC NameN-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
SMILESCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(40)34(33-39)38-37(42)36(41)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h34-36,39-41H,3-33H2,1-2H3,(H,38,42)
InChIKeyPQRPGJXBRWUSTE-UHFFFAOYSA-N
XLogP9.93
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 59.93
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-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-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide?
The IUPAC name of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide (CID 138238433) is N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide.
What is the SMILES notation for N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide?
The canonical SMILES for N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide is CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide?
The InChIKey is PQRPGJXBRWUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(40)34(33-39)38-37(42)36(41)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h34-36,39-41H,3-33H2,1-2H3,(H,38,42).
What are the key properties of N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide?
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide has a molecular weight of 598.01 g/mol, XLogP of 9.93, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide is sourced from PubChem (CID 138238433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).