2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol

C34H54O2 — CID 139968357

IUPAC2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
SMILESCCCCCCCC(c1cc(C(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H54O2/c1-12-13-14-15-16-17-26(24-18-27(22(2)3)31(35)29(20-24)33(6,7)8)25-19-28(23(4)5)32(36)30(21-25)34(9,10)11/h18-23,26,35-36H,12-17H2,1-11H3
InChIKeyCYNVOBWQGOZDIZ-UHFFFAOYSA-N
MW494.80 g/mol
LogP10.43
Rot. Bonds10

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol (PubChem CID 139968357) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
PubChem CID139968357
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol
SMILESCCCCCCCC(c1cc(C(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C34H54O2/c1-12-13-14-15-16-17-26(24-18-27(22(2)3)31(35)29(20-24)33(6,7)8)25-19-28(23(4)5)32(36)30(21-25)34(9,10)11/h18-23,26,35-36H,12-17H2,1-11H3
InChIKeyCYNVOBWQGOZDIZ-UHFFFAOYSA-N
XLogP10.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)hexadecanoic acid
CID 118862147
2-[(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)methyl]tridecanoic acid
CID 118862134
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]decyl]-2,6-di(propan-2-yl)aniline
CID 151636757
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)butyl]-6-methylphenol
CID 22019961
2-tert-butyl-4-(decoxymethyl)-6-propan-2-ylphenol
CID 87421639
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
2-tert-butyl-6-[1-(3-tert-butyl-2-hydroxyphenyl)hexyl]phenol
CID 15123945
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol?
The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol (CID 139968357) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol?
The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol is CCCCCCCC(c1cc(C(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol?
The InChIKey is CYNVOBWQGOZDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O2/c1-12-13-14-15-16-17-26(24-18-27(22(2)3)31(35)29(20-24)33(6,7)8)25-19-28(23(4)5)32(36)30(21-25)34(9,10)11/h18-23,26,35-36H,12-17H2,1-11H3.
What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol?
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol has a molecular weight of 494.80 g/mol, XLogP of 10.43, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)octyl]-6-propan-2-ylphenol is sourced from PubChem (CID 139968357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).