(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide

C57H113NO3 — CID 138165874

IUPAC(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,55-56,59-60H,3-26,29-54H2,1-2H3,(H,58,61)/b28-27-
InChIKeyGZJQTOVOHACFEX-DQSJHHFOSA-N
MW860.53 g/mol
LogP18.54
Rot. Bonds53

About (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide

(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide (PubChem CID 138165874) has the molecular formula C57H113NO3 and a molecular weight of 860.53 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide
PubChem CID138165874
Molecular FormulaC57H113NO3
Molecular Weight860.53 g/mol
Exact Mass859.87
IUPAC Name(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,55-56,59-60H,3-26,29-54H2,1-2H3,(H,58,61)/b28-27-
InChIKeyGZJQTOVOHACFEX-DQSJHHFOSA-N
XLogP18.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.53
LogP ≤ 518.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(E,2S,3R)-1,3-dihydroxypentadec-8-en-2-yl]heptadec-9-enamide
CID 134718796
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexacos-11-enamide
CID 138167486
(Z)-N-(1,3-dihydroxytetracosan-2-yl)dotriacont-17-enamide
CID 138237627
(Z)-N-(1,3-dihydroxynonadecan-2-yl)octatriacont-21-enamide
CID 138176761
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)nonacos-14-enamide
CID 138179430
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
CID 138179453
(Z)-N-(1,3-dihydroxypentadecan-2-yl)nonadec-9-enamide
CID 138242533
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]icos-11-enamide
CID 134734474
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812
N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
CID 134752410

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide (CID 138165874) is (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide?
The InChIKey is GZJQTOVOHACFEX-DQSJHHFOSA-N. The full InChI is InChI=1S/C57H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,55-56,59-60H,3-26,29-54H2,1-2H3,(H,58,61)/b28-27-.
What are the key properties of (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide?
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide has a molecular weight of 860.53 g/mol, XLogP of 18.54, 53 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyhexacosan-2-yl)hentriacont-16-enamide is sourced from PubChem (CID 138165874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).