(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide

C54H107NO4 — CID 138212666

IUPAC(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C54H107NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-14-12-10-8-6-4-2/h24-25,51-53,56-58H,3-23,26-50H2,1-2H3,(H,55,59)/b25-24-
InChIKeyMOOAFCCRLBYVRW-IZHYLOQSSA-N
MW834.45 g/mol
LogP16.34
Rot. Bonds50

About (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide

(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide (PubChem CID 138212666) has the molecular formula C54H107NO4 and a molecular weight of 834.45 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
PubChem CID138212666
Molecular FormulaC54H107NO4
Molecular Weight834.45 g/mol
Exact Mass833.82
IUPAC Name(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C54H107NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-14-12-10-8-6-4-2/h24-25,51-53,56-58H,3-23,26-50H2,1-2H3,(H,55,59)/b25-24-
InChIKeyMOOAFCCRLBYVRW-IZHYLOQSSA-N
XLogP16.34
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.45
LogP ≤ 516.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxypentadec-9-enamide
CID 138295476
(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
CID 138278115
(Z)-N-(1,3-dihydroxynonacosan-2-yl)-2-hydroxyhexacos-11-enamide
CID 138303619
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
CID 138266026
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
CID 138134982
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138279941
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxytricos-11-enamide
CID 138277509
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxydocos-11-enamide
CID 138247363
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxypentacos-11-enamide
CID 138199570
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyicos-11-enamide
CID 138164665
(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
CID 138280332
(Z)-N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracos-11-enamide
CID 138294240

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide (CID 138212666) is (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide?
The InChIKey is MOOAFCCRLBYVRW-IZHYLOQSSA-N. The full InChI is InChI=1S/C54H107NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-14-12-10-8-6-4-2/h24-25,51-53,56-58H,3-23,26-50H2,1-2H3,(H,55,59)/b25-24-.
What are the key properties of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide?
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide has a molecular weight of 834.45 g/mol, XLogP of 16.34, 50 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide is sourced from PubChem (CID 138212666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).