4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol

C36H58O — CID 18961297

IUPAC4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol
SMILESCCCCCCCCCCCCCCCCC(C)c1cc(C(C)(C)C)cc(C(C)c2ccccc2)c1O
InChIInChI=1S/C36H58O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(2)33-27-32(36(4,5)6)28-34(35(33)37)30(3)31-25-22-20-23-26-31/h20,22-23,25-30,37H,7-19,21,24H2,1-6H3
InChIKeyUHOPWABUXZVEHC-UHFFFAOYSA-N
MW506.86 g/mol
LogP11.82
Rot. Bonds18

About 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol

4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol (PubChem CID 18961297) has the molecular formula C36H58O and a molecular weight of 506.86 g/mol. Its IUPAC name is 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol
PubChem CID18961297
Molecular FormulaC36H58O
Molecular Weight506.86 g/mol
Exact Mass506.45
IUPAC Name4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol
SMILESCCCCCCCCCCCCCCCCC(C)c1cc(C(C)(C)C)cc(C(C)c2ccccc2)c1O
InChIInChI=1S/C36H58O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(2)33-27-32(36(4,5)6)28-34(35(33)37)30(3)31-25-22-20-23-26-31/h20,22-23,25-30,37H,7-19,21,24H2,1-6H3
InChIKeyUHOPWABUXZVEHC-UHFFFAOYSA-N
XLogP11.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yl-4-tert-butyl-6-tetradecan-2-ylphenol
CID 18961291
4-icosyl-2,6-bis(1-phenylethyl)phenol
CID 70441667
2-[1-[2-hydroxy-3-(1-phenylethyl)phenyl]hexyl]-6-(1-phenylethyl)phenol
CID 19870927
4-tert-butyl-2-cyclohexyl-6-hexadecan-2-ylphenol
CID 18961339
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
2,6-di(hexadecan-2-yl)-4-propylphenol
CID 21499301
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
3-pentadecan-2-ylphenol
CID 57199867
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol?
The IUPAC name of 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol (CID 18961297) is 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol?
The canonical SMILES for 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol is CCCCCCCCCCCCCCCCC(C)c1cc(C(C)(C)C)cc(C(C)c2ccccc2)c1O.
What is the InChIKey of 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol?
The InChIKey is UHOPWABUXZVEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29(2)33-27-32(36(4,5)6)28-34(35(33)37)30(3)31-25-22-20-23-26-31/h20,22-23,25-30,37H,7-19,21,24H2,1-6H3.
What are the key properties of 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol?
4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol has a molecular weight of 506.86 g/mol, XLogP of 11.82, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-octadecan-2-yl-6-(1-phenylethyl)phenol is sourced from PubChem (CID 18961297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).