6-tert-butyl-3-methyl-2,4-dioctylphenol

C27H48O — CID 139902763

IUPAC6-tert-butyl-3-methyl-2,4-dioctylphenol
SMILESCCCCCCCCc1cc(C(C)(C)C)c(O)c(CCCCCCCC)c1C
InChIInChI=1S/C27H48O/c1-7-9-11-13-15-17-19-23-21-25(27(4,5)6)26(28)24(22(23)3)20-18-16-14-12-10-8-2/h21,28H,7-20H2,1-6H3
InChIKeyDOUDMWBBMYBNAT-UHFFFAOYSA-N
MW388.68 g/mol
LogP8.80
Rot. Bonds14

About 6-tert-butyl-3-methyl-2,4-dioctylphenol

6-tert-butyl-3-methyl-2,4-dioctylphenol (PubChem CID 139902763) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 6-tert-butyl-3-methyl-2,4-dioctylphenol.

Molecular Properties

Compound Name6-tert-butyl-3-methyl-2,4-dioctylphenol
PubChem CID139902763
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name6-tert-butyl-3-methyl-2,4-dioctylphenol
SMILESCCCCCCCCc1cc(C(C)(C)C)c(O)c(CCCCCCCC)c1C
InChIInChI=1S/C27H48O/c1-7-9-11-13-15-17-19-23-21-25(27(4,5)6)26(28)24(22(23)3)20-18-16-14-12-10-8-2/h21,28H,7-20H2,1-6H3
InChIKeyDOUDMWBBMYBNAT-UHFFFAOYSA-N
XLogP8.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.80
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-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
2-tert-butyl-6-[10-(3-tert-butyl-2-hydroxy-5-methylphenyl)decyl]-4-methylphenol
CID 21053639
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-tert-butyl-6-pentadecylphenol
CID 151192860
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide
CID 54302474
2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 139625942
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
1-tert-butyl-2-(2-tert-butyl-5-methyl-4-pentylphenyl)-4-methyl-5-pentylbenzene
CID 175044854

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-methyl-2,4-dioctylphenol?
The IUPAC name of 6-tert-butyl-3-methyl-2,4-dioctylphenol (CID 139902763) is 6-tert-butyl-3-methyl-2,4-dioctylphenol.
What is the SMILES notation for 6-tert-butyl-3-methyl-2,4-dioctylphenol?
The canonical SMILES for 6-tert-butyl-3-methyl-2,4-dioctylphenol is CCCCCCCCc1cc(C(C)(C)C)c(O)c(CCCCCCCC)c1C.
What is the InChIKey of 6-tert-butyl-3-methyl-2,4-dioctylphenol?
The InChIKey is DOUDMWBBMYBNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O/c1-7-9-11-13-15-17-19-23-21-25(27(4,5)6)26(28)24(22(23)3)20-18-16-14-12-10-8-2/h21,28H,7-20H2,1-6H3.
What are the key properties of 6-tert-butyl-3-methyl-2,4-dioctylphenol?
6-tert-butyl-3-methyl-2,4-dioctylphenol has a molecular weight of 388.68 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methyl-2,4-dioctylphenol is sourced from PubChem (CID 139902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).