2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol

C26H38O2 — CID 151094962

IUPAC2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol
SMILESCCCCC(c1ccccc1O)(c1cc(C)cc(C(C)(C)C)c1O)C(C)(C)C
InChIInChI=1S/C26H38O2/c1-9-10-15-26(25(6,7)8,19-13-11-12-14-22(19)27)21-17-18(2)16-20(23(21)28)24(3,4)5/h11-14,16-17,27-28H,9-10,15H2,1-8H3
InChIKeyMMXGRBAIARWMTR-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.23
Rot. Bonds5

About 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol

2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol (PubChem CID 151094962) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol
PubChem CID151094962
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol
SMILESCCCCC(c1ccccc1O)(c1cc(C)cc(C(C)(C)C)c1O)C(C)(C)C
InChIInChI=1S/C26H38O2/c1-9-10-15-26(25(6,7)8,19-13-11-12-14-22(19)27)21-17-18(2)16-20(23(21)28)24(3,4)5/h11-14,16-17,27-28H,9-10,15H2,1-8H3
InChIKeyMMXGRBAIARWMTR-UHFFFAOYSA-N
XLogP7.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-tert-butylphenol;1-methylsulfanylbutane
CID 174325017
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
CID 172777673
CID 172777673
2-tert-butylphenol;toluene
CID 175493501
potassium;2-tert-butylphenol;hydride
CID 174648142

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol (CID 151094962) is 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol is CCCCC(c1ccccc1O)(c1cc(C)cc(C(C)(C)C)c1O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol?
The InChIKey is MMXGRBAIARWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-9-10-15-26(25(6,7)8,19-13-11-12-14-22(19)27)21-17-18(2)16-20(23(21)28)24(3,4)5/h11-14,16-17,27-28H,9-10,15H2,1-8H3.
What are the key properties of 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol?
2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol has a molecular weight of 382.59 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-(2-hydroxyphenyl)-2,2-dimethylheptan-3-yl]-4-methylphenol is sourced from PubChem (CID 151094962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).