N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide

C46H91NO4 — CID 154824267

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C46H91NO4/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-40-45(50)44(43-49)47-46(51)41-38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-42-48/h37,40,44-45,48-50H,2-36,38-39,41-43H2,1H3,(H,47,51)/b40-37+/t44-,45+/m0/s1
InChIKeyBYBVAXYUPPNNKR-SVYKYBGCSA-N
MW722.24 g/mol
LogP13.22
Rot. Bonds43

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide (PubChem CID 154824267) has the molecular formula C46H91NO4 and a molecular weight of 722.24 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide
PubChem CID154824267
Molecular FormulaC46H91NO4
Molecular Weight722.24 g/mol
Exact Mass721.69
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C46H91NO4/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-40-45(50)44(43-49)47-46(51)41-38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-42-48/h37,40,44-45,48-50H,2-36,38-39,41-43H2,1H3,(H,47,51)/b40-37+/t44-,45+/m0/s1
InChIKeyBYBVAXYUPPNNKR-SVYKYBGCSA-N
XLogP13.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds43
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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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide (CID 154824267) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide?
The InChIKey is BYBVAXYUPPNNKR-SVYKYBGCSA-N. The full InChI is InChI=1S/C46H91NO4/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-40-45(50)44(43-49)47-46(51)41-38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-42-48/h37,40,44-45,48-50H,2-36,38-39,41-43H2,1H3,(H,47,51)/b40-37+/t44-,45+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide has a molecular weight of 722.24 g/mol, XLogP of 13.22, 43 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide is sourced from PubChem (CID 154824267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).