[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol

C21H33NO2 — CID 71316181

IUPAC[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol
SMILESCCCCCCCCc1ccc(CCC2(CO)COC(C)=N2)cc1
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23)17-24-18(2)22-21/h10-13,23H,3-9,14-17H2,1-2H3
InChIKeyXJDZZSDQLOHNAO-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.70
Rot. Bonds11

About [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol

[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol (PubChem CID 71316181) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol
PubChem CID71316181
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol
SMILESCCCCCCCCc1ccc(CCC2(CO)COC(C)=N2)cc1
InChIInChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23)17-24-18(2)22-21/h10-13,23H,3-9,14-17H2,1-2H3
InChIKeyXJDZZSDQLOHNAO-UHFFFAOYSA-N
XLogP4.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol (CID 71316181) is [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol is CCCCCCCCc1ccc(CCC2(CO)COC(C)=N2)cc1.
What is the InChIKey of [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is XJDZZSDQLOHNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23)17-24-18(2)22-21/h10-13,23H,3-9,14-17H2,1-2H3.
What are the key properties of [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol?
[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 331.50 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 71316181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).