N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide

C41H83NO4 — CID 138159959

IUPACN-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(45)39(37-43)42-41(46)36-38(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46)
InChIKeyGGVKUEBYEKOHRR-UHFFFAOYSA-N
MW654.12 g/mol
LogP11.49
Rot. Bonds38

About N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide

N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide (PubChem CID 138159959) has the molecular formula C41H83NO4 and a molecular weight of 654.12 g/mol. Its IUPAC name is N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide
PubChem CID138159959
Molecular FormulaC41H83NO4
Molecular Weight654.12 g/mol
Exact Mass653.63
IUPAC NameN-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(45)39(37-43)42-41(46)36-38(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46)
InChIKeyGGVKUEBYEKOHRR-UHFFFAOYSA-N
XLogP11.49
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 511.49
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-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-3-hydroxydecanamide
CID 22974276
N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytetratriacontanamide
CID 138172500
N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxytriacontanamide
CID 138131221
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxydodecanamide
CID 138132813
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxydocosanamide
CID 138280375
N-(1,3-dihydroxynonacosan-2-yl)-3-hydroxyheptacosanamide
CID 138122389
N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxyoctacosanamide
CID 138245888
N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxytetradecanamide
CID 138273723
N-(1,3-dihydroxyoctacosan-2-yl)-3-hydroxytriacontanamide
CID 138303434
N-(1,3-dihydroxyhenicosan-2-yl)-3-hydroxyhexacosanamide
CID 138217183
N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxyhexatriacontanamide
CID 138141130
N-(1,3-dihydroxyicosan-2-yl)-3-hydroxytriacontanamide
CID 138125815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide?
The IUPAC name of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide (CID 138159959) is N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide.
What is the SMILES notation for N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide?
The canonical SMILES for N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide is CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide?
The InChIKey is GGVKUEBYEKOHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(45)39(37-43)42-41(46)36-38(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h38-40,43-45H,3-37H2,1-2H3,(H,42,46).
What are the key properties of N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide?
N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide has a molecular weight of 654.12 g/mol, XLogP of 11.49, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxydocosan-2-yl)-3-hydroxynonadecanamide is sourced from PubChem (CID 138159959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).