(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide

C44H87NO4 — CID 138266026

IUPAC(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h23-24,41-43,46-48H,3-22,25-40H2,1-2H3,(H,45,49)/b24-23-
InChIKeySXSGNBMWWJSCGY-VHXPQNKSSA-N
MW694.18 g/mol
LogP12.43
Rot. Bonds40

About (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide

(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide (PubChem CID 138266026) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
PubChem CID138266026
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC Name(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h23-24,41-43,46-48H,3-22,25-40H2,1-2H3,(H,45,49)/b24-23-
InChIKeySXSGNBMWWJSCGY-VHXPQNKSSA-N
XLogP12.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 512.43
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'}

Analyze (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
CID 138134982
(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-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide (CID 138266026) is (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide is CCCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide?
The InChIKey is SXSGNBMWWJSCGY-VHXPQNKSSA-N. The full InChI is InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h23-24,41-43,46-48H,3-22,25-40H2,1-2H3,(H,45,49)/b24-23-.
What are the key properties of (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide?
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide has a molecular weight of 694.18 g/mol, XLogP of 12.43, 40 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide is sourced from PubChem (CID 138266026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).