(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide

C53H105NO4 — CID 138231062

IUPAC(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C53H105NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-50(56)48-53(58)54-51(49-55)52(57)47-45-43-41-39-37-16-14-12-10-8-6-4-2/h23-24,50-52,55-57H,3-22,25-49H2,1-2H3,(H,54,58)/b24-23-
InChIKeyOUAIDXHXLIJYGZ-VHXPQNKSSA-N
MW820.43 g/mol
LogP15.95
Rot. Bonds49

About (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide

(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide (PubChem CID 138231062) has the molecular formula C53H105NO4 and a molecular weight of 820.43 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
PubChem CID138231062
Molecular FormulaC53H105NO4
Molecular Weight820.43 g/mol
Exact Mass819.80
IUPAC Name(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C53H105NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-50(56)48-53(58)54-51(49-55)52(57)47-45-43-41-39-37-16-14-12-10-8-6-4-2/h23-24,50-52,55-57H,3-22,25-49H2,1-2H3,(H,54,58)/b24-23-
InChIKeyOUAIDXHXLIJYGZ-VHXPQNKSSA-N
XLogP15.95
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.43
LogP ≤ 515.95
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-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
CID 138190022
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
CID 138211408
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
CID 138144655
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxynonacos-14-enamide
CID 138147325
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
CID 138234394
(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
CID 138315357
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
CID 138184355
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxynonadec-9-enamide
CID 138237015
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
CID 138190789
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)-3-hydroxyoctatriacont-21-enamide
CID 138240563
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
CID 138316465
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
CID 138165121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide (CID 138231062) is (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide?
The InChIKey is OUAIDXHXLIJYGZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C53H105NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-50(56)48-53(58)54-51(49-55)52(57)47-45-43-41-39-37-16-14-12-10-8-6-4-2/h23-24,50-52,55-57H,3-22,25-49H2,1-2H3,(H,54,58)/b24-23-.
What are the key properties of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide?
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide has a molecular weight of 820.43 g/mol, XLogP of 15.95, 49 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide is sourced from PubChem (CID 138231062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).