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

C41H83NO3 — CID 138224349

IUPACN-(1,3-dihydroxyoctacosan-2-yl)tridecanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)
InChIKeyNZGCACQURGEINU-UHFFFAOYSA-N
MW638.12 g/mol
LogP12.52
Rot. Bonds38

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

N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide (PubChem CID 138224349) has the molecular formula C41H83NO3 and a molecular weight of 638.12 g/mol. Its IUPAC name is N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyoctacosan-2-yl)tridecanamide
PubChem CID138224349
Molecular FormulaC41H83NO3
Molecular Weight638.12 g/mol
Exact Mass637.64
IUPAC NameN-(1,3-dihydroxyoctacosan-2-yl)tridecanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)
InChIKeyNZGCACQURGEINU-UHFFFAOYSA-N
XLogP12.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide?
The IUPAC name of N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide (CID 138224349) is N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide.
What is the SMILES notation for N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide?
The canonical SMILES for N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide?
The InChIKey is NZGCACQURGEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45).
What are the key properties of N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide?
N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide has a molecular weight of 638.12 g/mol, XLogP of 12.52, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyoctacosan-2-yl)tridecanamide is sourced from PubChem (CID 138224349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).