2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol

C22H38O — CID 20549645

IUPAC2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H38O/c1-10-11-12-13-22(8,9)16-14-17(20(2,3)4)19(23)18(15-16)21(5,6)7/h14-15,23H,10-13H2,1-9H3
InChIKeyWYUANIUCNJJLIY-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.85
Rot. Bonds5

About 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol

2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol (PubChem CID 20549645) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
PubChem CID20549645
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H38O/c1-10-11-12-13-22(8,9)16-14-17(20(2,3)4)19(23)18(15-16)21(5,6)7/h14-15,23H,10-13H2,1-9H3
InChIKeyWYUANIUCNJJLIY-UHFFFAOYSA-N
XLogP6.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.85
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

2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
2-tert-butyl-4-(6-hydroxy-2-methylheptan-2-yl)-6-methylphenol
CID 88687276
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol (CID 20549645) is 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol is CCCCCC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol?
The InChIKey is WYUANIUCNJJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-10-11-12-13-22(8,9)16-14-17(20(2,3)4)19(23)18(15-16)21(5,6)7/h14-15,23H,10-13H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol?
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol has a molecular weight of 318.55 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol is sourced from PubChem (CID 20549645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).