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

C40H79NO3 — CID 5283567

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1
InChIKeyKEPQASGDXIEOIL-GLQCRSEXSA-N
MW622.08 g/mol
LogP11.90
Rot. Bonds36

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

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide (PubChem CID 5283567) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide
PubChem CID5283567
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1
InChIKeyKEPQASGDXIEOIL-GLQCRSEXSA-N
XLogP11.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 511.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]docosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide (CID 5283567) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide?
The InChIKey is KEPQASGDXIEOIL-GLQCRSEXSA-N. The full InChI is InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide has a molecular weight of 622.08 g/mol, XLogP of 11.90, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide is sourced from PubChem (CID 5283567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).