(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide

C39H77NO4 — CID 138184355

IUPAC(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
SMILESCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-36(42)34-39(44)40-37(35-41)38(43)33-31-29-27-25-22-14-12-10-8-6-4-2/h19-20,36-38,41-43H,3-18,21-35H2,1-2H3,(H,40,44)/b20-19-
InChIKeyJERBADYRMFPFBQ-VXPUYCOJSA-N
MW624.05 g/mol
LogP10.48
Rot. Bonds35

About (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide

(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide (PubChem CID 138184355) has the molecular formula C39H77NO4 and a molecular weight of 624.05 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
PubChem CID138184355
Molecular FormulaC39H77NO4
Molecular Weight624.05 g/mol
Exact Mass623.59
IUPAC Name(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
SMILESCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-36(42)34-39(44)40-37(35-41)38(43)33-31-29-27-25-22-14-12-10-8-6-4-2/h19-20,36-38,41-43H,3-18,21-35H2,1-2H3,(H,40,44)/b20-19-
InChIKeyJERBADYRMFPFBQ-VXPUYCOJSA-N
XLogP10.48
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 510.48
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-dihydroxyhexadecan-2-yl)-3-hydroxytricos-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-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-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-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide (CID 138184355) is (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide?
The InChIKey is JERBADYRMFPFBQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-36(42)34-39(44)40-37(35-41)38(43)33-31-29-27-25-22-14-12-10-8-6-4-2/h19-20,36-38,41-43H,3-18,21-35H2,1-2H3,(H,40,44)/b20-19-.
What are the key properties of (Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide?
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide has a molecular weight of 624.05 g/mol, XLogP of 10.48, 35 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)-3-hydroxytricos-11-enamide is sourced from PubChem (CID 138184355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).