(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide

C40H79NO4 — CID 138134982

IUPAC(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,37-39,42-44H,3-19,21-22,24-36H2,1-2H3,(H,41,45)/b23-20-
InChIKeyCHMPTNHIERYWHO-ATJXCDBQSA-N
MW638.08 g/mol
LogP10.87
Rot. Bonds36

About (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide

(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide (PubChem CID 138134982) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
PubChem CID138134982
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,37-39,42-44H,3-19,21-22,24-36H2,1-2H3,(H,41,45)/b23-20-
InChIKeyCHMPTNHIERYWHO-ATJXCDBQSA-N
XLogP10.87
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 510.87
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-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138212666
(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-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide (CID 138134982) is (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide is CCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide?
The InChIKey is CHMPTNHIERYWHO-ATJXCDBQSA-N. The full InChI is InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,37-39,42-44H,3-19,21-22,24-36H2,1-2H3,(H,41,45)/b23-20-.
What are the key properties of (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide?
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide has a molecular weight of 638.08 g/mol, XLogP of 10.87, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide is sourced from PubChem (CID 138134982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).