(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide

C50H99NO4 — CID 138316465

IUPAC(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(54)48(46-52)51-50(55)45-47(53)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h18,29,47-49,52-54H,3-17,19-28,30-46H2,1-2H3,(H,51,55)/b29-18-
InChIKeyZSEMZQOQKBDJHN-MIXAMLLLSA-N
MW778.34 g/mol
LogP14.78
Rot. Bonds46

About (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide

(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide (PubChem CID 138316465) has the molecular formula C50H99NO4 and a molecular weight of 778.34 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
PubChem CID138316465
Molecular FormulaC50H99NO4
Molecular Weight778.34 g/mol
Exact Mass777.76
IUPAC Name(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(54)48(46-52)51-50(55)45-47(53)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h18,29,47-49,52-54H,3-17,19-28,30-46H2,1-2H3,(H,51,55)/b29-18-
InChIKeyZSEMZQOQKBDJHN-MIXAMLLLSA-N
XLogP14.78
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.34
LogP ≤ 514.78
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-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
CID 138231062
(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-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
CID 138165121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide (CID 138316465) is (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide is CCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide?
The InChIKey is ZSEMZQOQKBDJHN-MIXAMLLLSA-N. The full InChI is InChI=1S/C50H99NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(54)48(46-52)51-50(55)45-47(53)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h18,29,47-49,52-54H,3-17,19-28,30-46H2,1-2H3,(H,51,55)/b29-18-.
What are the key properties of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide?
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide has a molecular weight of 778.34 g/mol, XLogP of 14.78, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide is sourced from PubChem (CID 138316465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).