2,6-ditert-butyl-4-(2-methylpropyl)phenol

C36H60O2 — CID 161371021

IUPAC2,6-ditert-butyl-4-(2-methylpropyl)phenol
SMILESCC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C18H30O/c2*1-12(2)9-13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h2*10-12,19H,9H2,1-8H3
InChIKeyVQLNRLLKBWDRKJ-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.37
Rot. Bonds4

About 2,6-ditert-butyl-4-(2-methylpropyl)phenol

2,6-ditert-butyl-4-(2-methylpropyl)phenol (PubChem CID 161371021) has the molecular formula C36H60O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-methylpropyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-methylpropyl)phenol
PubChem CID161371021
Molecular FormulaC36H60O2
Molecular Weight524.87 g/mol
Exact Mass524.46
IUPAC Name2,6-ditert-butyl-4-(2-methylpropyl)phenol
SMILESCC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C18H30O/c2*1-12(2)9-13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h2*10-12,19H,9H2,1-8H3
InChIKeyVQLNRLLKBWDRKJ-UHFFFAOYSA-N
XLogP10.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]propyl]-4-(2-methylpropyl)phenol
CID 159566936
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
2,6-ditert-butyl-4-(2-ethyl-6-methylheptyl)phenol
CID 91434310
CID 87364656
CID 87364656
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
CID 139646404
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-methylpropyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(2-methylpropyl)phenol (CID 161371021) is 2,6-ditert-butyl-4-(2-methylpropyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-methylpropyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2-methylpropyl)phenol is CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CC(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(2-methylpropyl)phenol?
The InChIKey is VQLNRLLKBWDRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O/c2*1-12(2)9-13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h2*10-12,19H,9H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(2-methylpropyl)phenol?
2,6-ditert-butyl-4-(2-methylpropyl)phenol has a molecular weight of 524.87 g/mol, XLogP of 10.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-methylpropyl)phenol is sourced from PubChem (CID 161371021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).