N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide

C43H87NO4 — CID 138246713

IUPACN-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C43H87NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-12-10-8-6-4-2/h40-42,45-47H,3-39H2,1-2H3,(H,44,48)
InChIKeyQQOBYCKYMVWHGO-UHFFFAOYSA-N
MW682.17 g/mol
LogP12.27
Rot. Bonds40

About N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide

N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide (PubChem CID 138246713) has the molecular formula C43H87NO4 and a molecular weight of 682.17 g/mol. Its IUPAC name is N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
PubChem CID138246713
Molecular FormulaC43H87NO4
Molecular Weight682.17 g/mol
Exact Mass681.66
IUPAC NameN-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C43H87NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-12-10-8-6-4-2/h40-42,45-47H,3-39H2,1-2H3,(H,44,48)
InChIKeyQQOBYCKYMVWHGO-UHFFFAOYSA-N
XLogP12.27
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.17
LogP ≤ 512.27
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-dihydroxyhenicosan-2-yl)-2-hydroxyhexadecanamide
CID 138238433
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxydocosanamide
CID 138312003
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-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide?
The IUPAC name of N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide (CID 138246713) is N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide.
What is the SMILES notation for N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide?
The canonical SMILES for N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide?
The InChIKey is QQOBYCKYMVWHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-12-10-8-6-4-2/h40-42,45-47H,3-39H2,1-2H3,(H,44,48).
What are the key properties of N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide?
N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide has a molecular weight of 682.17 g/mol, XLogP of 12.27, 40 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide is sourced from PubChem (CID 138246713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).