[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate

C41H71NO4 — CID 71308686

IUPAC[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(43)38(36-46-41(45)37-32-28-27-29-33-37)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34,38-39,43H,3-26,31,35-36H2,1-2H3,(H,42,44)/b34-30+/t38-,39-/m1/s1
InChIKeyFSBFJSGEMUZNSN-PCVDLYEVSA-N
MW642.02 g/mol
LogP11.43
Rot. Bonds32

About [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate

[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate (PubChem CID 71308686) has the molecular formula C41H71NO4 and a molecular weight of 642.02 g/mol. Its IUPAC name is [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate.

Molecular Properties

Compound Name[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
PubChem CID71308686
Molecular FormulaC41H71NO4
Molecular Weight642.02 g/mol
Exact Mass641.54
IUPAC Name[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(43)38(36-46-41(45)37-32-28-27-29-33-37)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34,38-39,43H,3-26,31,35-36H2,1-2H3,(H,42,44)/b34-30+/t38-,39-/m1/s1
InChIKeyFSBFJSGEMUZNSN-PCVDLYEVSA-N
XLogP11.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.02
LogP ≤ 511.43
H-Bond Donors ≤ 52
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 [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate with MolForge

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Related Compounds

[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
CID 142003269
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide
CID 177255730
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163304548
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate?
The IUPAC name of [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate (CID 71308686) is [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate.
What is the SMILES notation for [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate?
The canonical SMILES for [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](COC(=O)c1ccccc1)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate?
The InChIKey is FSBFJSGEMUZNSN-PCVDLYEVSA-N. The full InChI is InChI=1S/C41H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(43)38(36-46-41(45)37-32-28-27-29-33-37)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34,38-39,43H,3-26,31,35-36H2,1-2H3,(H,42,44)/b34-30+/t38-,39-/m1/s1.
What are the key properties of [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate?
[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate has a molecular weight of 642.02 g/mol, XLogP of 11.43, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate is sourced from PubChem (CID 71308686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).