2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide

C42H85NO3 — CID 11308267

IUPAC2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide
SMILESCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C42H85NO3/c1-4-7-10-13-16-19-21-22-23-25-28-31-34-37-41(45)40(38-44)43-42(46)39(35-32-29-26-18-15-12-9-6-3)36-33-30-27-24-20-17-14-11-8-5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)
InChIKeyZFRADVBQUFXRCP-UHFFFAOYSA-N
MW652.15 g/mol
LogP12.76
Rot. Bonds38

About 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide

2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide (PubChem CID 11308267) has the molecular formula C42H85NO3 and a molecular weight of 652.15 g/mol. Its IUPAC name is 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide.

Molecular Properties

Compound Name2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide
PubChem CID11308267
Molecular FormulaC42H85NO3
Molecular Weight652.15 g/mol
Exact Mass651.65
IUPAC Name2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide
SMILESCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C42H85NO3/c1-4-7-10-13-16-19-21-22-23-25-28-31-34-37-41(45)40(38-44)43-42(46)39(35-32-29-26-18-15-12-9-6-3)36-33-30-27-24-20-17-14-11-8-5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)
InChIKeyZFRADVBQUFXRCP-UHFFFAOYSA-N
XLogP12.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 512.76
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-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 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide?
The IUPAC name of 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide (CID 11308267) is 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide.
What is the SMILES notation for 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide?
The canonical SMILES for 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide is CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide?
The InChIKey is ZFRADVBQUFXRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85NO3/c1-4-7-10-13-16-19-21-22-23-25-28-31-34-37-41(45)40(38-44)43-42(46)39(35-32-29-26-18-15-12-9-6-3)36-33-30-27-24-20-17-14-11-8-5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46).
What are the key properties of 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide?
2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide has a molecular weight of 652.15 g/mol, XLogP of 12.76, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-N-(1,3-dihydroxyoctadecan-2-yl)tetradecanamide is sourced from PubChem (CID 11308267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).