(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide

C46H91NO4 — CID 138144655

IUPAC(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-43(49)41-46(51)47-44(42-48)45(50)40-38-36-34-32-14-12-10-8-6-4-2/h22-23,43-45,48-50H,3-21,24-42H2,1-2H3,(H,47,51)/b23-22-
InChIKeyDLGKUBOHSGBMMI-FCQUAONHSA-N
MW722.24 g/mol
LogP13.22
Rot. Bonds42

About (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide

(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide (PubChem CID 138144655) has the molecular formula C46H91NO4 and a molecular weight of 722.24 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
PubChem CID138144655
Molecular FormulaC46H91NO4
Molecular Weight722.24 g/mol
Exact Mass721.69
IUPAC Name(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-43(49)41-46(51)47-44(42-48)45(50)40-38-36-34-32-14-12-10-8-6-4-2/h22-23,43-45,48-50H,3-21,24-42H2,1-2H3,(H,47,51)/b23-22-
InChIKeyDLGKUBOHSGBMMI-FCQUAONHSA-N
XLogP13.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.24
LogP ≤ 513.22
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-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-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide (CID 138144655) is (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide?
The InChIKey is DLGKUBOHSGBMMI-FCQUAONHSA-N. The full InChI is InChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-43(49)41-46(51)47-44(42-48)45(50)40-38-36-34-32-14-12-10-8-6-4-2/h22-23,43-45,48-50H,3-21,24-42H2,1-2H3,(H,47,51)/b23-22-.
What are the key properties of (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide?
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide has a molecular weight of 722.24 g/mol, XLogP of 13.22, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide is sourced from PubChem (CID 138144655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).