(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol

C25H39NO2 — CID 134881393

IUPAC(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)C1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)23-21-28-25(26-23)22-18-15-14-16-19-22/h14-20,23-24,27H,2-13,21H2,1H3/b20-17+/t23?,24-/m1/s1
InChIKeyAUMPNWAVBNMNDW-ZCRUDKFJSA-N
MW385.59 g/mol
LogP6.45
Rot. Bonds15

About (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol

(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol (PubChem CID 134881393) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
PubChem CID134881393
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)C1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)23-21-28-25(26-23)22-18-15-14-16-19-22/h14-20,23-24,27H,2-13,21H2,1H3/b20-17+/t23?,24-/m1/s1
InChIKeyAUMPNWAVBNMNDW-ZCRUDKFJSA-N
XLogP6.45
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.45
H-Bond Donors ≤ 51
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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Related Compounds

(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
[(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane
CID 10875688
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988
(4S)-3-benzoyl-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-1,3-oxazolidin-2-one
CID 15949468
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10025678
4-(decoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 142009009
(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
CID 46702810
octadec-3-en-2-ylbenzene
CID 140717946
(E)-1-phenyloct-2-en-1-ol
CID 10822082
dodec-3-en-2-ylbenzene
CID 140717956
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
CID 152893134

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol?
The IUPAC name of (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol (CID 134881393) is (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol?
The canonical SMILES for (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)C1COC(c2ccccc2)=N1.
What is the InChIKey of (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol?
The InChIKey is AUMPNWAVBNMNDW-ZCRUDKFJSA-N. The full InChI is InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)23-21-28-25(26-23)22-18-15-14-16-19-22/h14-20,23-24,27H,2-13,21H2,1H3/b20-17+/t23?,24-/m1/s1.
What are the key properties of (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol?
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol has a molecular weight of 385.59 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol is sourced from PubChem (CID 134881393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).