4-butyl-2,6-ditert-butylphenol

C36H60O2 — CID 158079570

IUPAC4-butyl-2,6-ditert-butylphenol
SMILESCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C18H30O/c2*1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h2*11-12,19H,8-10H2,1-7H3
InChIKeyFMUBHIRRAXEWKV-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.66
Rot. Bonds6

About 4-butyl-2,6-ditert-butylphenol

4-butyl-2,6-ditert-butylphenol (PubChem CID 158079570) has the molecular formula C36H60O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is 4-butyl-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-butyl-2,6-ditert-butylphenol
PubChem CID158079570
Molecular FormulaC36H60O2
Molecular Weight524.87 g/mol
Exact Mass524.46
IUPAC Name4-butyl-2,6-ditert-butylphenol
SMILESCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C18H30O/c2*1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h2*11-12,19H,8-10H2,1-7H3
InChIKeyFMUBHIRRAXEWKV-UHFFFAOYSA-N
XLogP10.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,6-ditert-butylphenol?
The IUPAC name of 4-butyl-2,6-ditert-butylphenol (CID 158079570) is 4-butyl-2,6-ditert-butylphenol.
What is the SMILES notation for 4-butyl-2,6-ditert-butylphenol?
The canonical SMILES for 4-butyl-2,6-ditert-butylphenol is CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-butyl-2,6-ditert-butylphenol?
The InChIKey is FMUBHIRRAXEWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O/c2*1-8-9-10-13-11-14(17(2,3)4)16(19)15(12-13)18(5,6)7/h2*11-12,19H,8-10H2,1-7H3.
What are the key properties of 4-butyl-2,6-ditert-butylphenol?
4-butyl-2,6-ditert-butylphenol has a molecular weight of 524.87 g/mol, XLogP of 10.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,6-ditert-butylphenol is sourced from PubChem (CID 158079570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).