2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol

C42H70O2 — CID 139625942

IUPAC2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C42H70O2/c1-7-9-11-13-15-17-19-21-23-25-27-35-31-36(28-26-24-22-20-18-16-14-12-10-8-2)40(43)38(32-35)33-37-29-34(3)30-39(41(37)44)42(4,5)6/h29-32,43-44H,7-28,33H2,1-6H3
InChIKeyUQBMWNNGCPNJSF-UHFFFAOYSA-N
MW607.02 g/mol
LogP13.22
Rot. Bonds24

About 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol

2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol (PubChem CID 139625942) has the molecular formula C42H70O2 and a molecular weight of 607.02 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
PubChem CID139625942
Molecular FormulaC42H70O2
Molecular Weight607.02 g/mol
Exact Mass606.54
IUPAC Name2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C42H70O2/c1-7-9-11-13-15-17-19-21-23-25-27-35-31-36(28-26-24-22-20-18-16-14-12-10-8-2)40(43)38(32-35)33-37-29-34(3)30-39(41(37)44)42(4,5)6/h29-32,43-44H,7-28,33H2,1-6H3
InChIKeyUQBMWNNGCPNJSF-UHFFFAOYSA-N
XLogP13.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.22
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

2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
2-tert-butyl-6-[10-(3-tert-butyl-2-hydroxy-5-methylphenyl)decyl]-4-methylphenol
CID 21053639
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
2-butyl-6-[(3-tert-butyl-5-methyl-2-prop-1-enylphenyl)methyl]-4-methylphenol
CID 141168167
2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
CID 118909015
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol (CID 139625942) is 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The InChIKey is UQBMWNNGCPNJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O2/c1-7-9-11-13-15-17-19-21-23-25-27-35-31-36(28-26-24-22-20-18-16-14-12-10-8-2)40(43)38(32-35)33-37-29-34(3)30-39(41(37)44)42(4,5)6/h29-32,43-44H,7-28,33H2,1-6H3.
What are the key properties of 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol?
2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol has a molecular weight of 607.02 g/mol, XLogP of 13.22, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 139625942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).