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

C26H43NO3 — CID 54752735

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)Cc1ccccc1
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)24(22-28)27-26(30)21-23-18-15-14-16-19-23/h14-20,24-25,28-29H,2-13,21-22H2,1H3,(H,27,30)/b20-17+/t24-,25+/m0/s1
InChIKeyXPGBWSODSUSYBE-PNIUMYDHSA-N
MW417.63 g/mol
LogP5.32
Rot. Bonds18

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

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide (PubChem CID 54752735) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide
PubChem CID54752735
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)Cc1ccccc1
InChIInChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)24(22-28)27-26(30)21-23-18-15-14-16-19-23/h14-20,24-25,28-29H,2-13,21-22H2,1H3,(H,27,30)/b20-17+/t24-,25+/m0/s1
InChIKeyXPGBWSODSUSYBE-PNIUMYDHSA-N
XLogP5.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 55.32
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]-2-phenylacetamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide (CID 54752735) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
The InChIKey is XPGBWSODSUSYBE-PNIUMYDHSA-N. The full InChI is InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(29)24(22-28)27-26(30)21-23-18-15-14-16-19-23/h14-20,24-25,28-29H,2-13,21-22H2,1H3,(H,27,30)/b20-17+/t24-,25+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-phenylacetamide has a molecular weight of 417.63 g/mol, XLogP of 5.32, 18 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]-2-phenylacetamide is sourced from PubChem (CID 54752735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).