4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol

C46H70O3 — CID 139643650

IUPAC4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCC(C)(c2cc(C(C)(C)C)c(O)cc2C(C)(C)C)c2cc(C(C)(C)C)c(O)cc2C(C)(C)C)c(C(C)(C)C)cc1O
InChIInChI=1S/C46H70O3/c1-40(2,3)29-25-37(47)34(43(10,11)12)22-28(29)20-21-46(19,32-23-35(44(13,14)15)38(48)26-30(32)41(4,5)6)33-24-36(45(16,17)18)39(49)27-31(33)42(7,8)9/h22-27,47-49H,20-21H2,1-19H3
InChIKeyIGWTXEOWLTULNW-UHFFFAOYSA-N
MW671.06 g/mol
LogP12.53
Rot. Bonds5

About 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol

4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol (PubChem CID 139643650) has the molecular formula C46H70O3 and a molecular weight of 671.06 g/mol. Its IUPAC name is 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol.

Molecular Properties

Compound Name4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol
PubChem CID139643650
Molecular FormulaC46H70O3
Molecular Weight671.06 g/mol
Exact Mass670.53
IUPAC Name4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCC(C)(c2cc(C(C)(C)C)c(O)cc2C(C)(C)C)c2cc(C(C)(C)C)c(O)cc2C(C)(C)C)c(C(C)(C)C)cc1O
InChIInChI=1S/C46H70O3/c1-40(2,3)29-25-37(47)34(43(10,11)12)22-28(29)20-21-46(19,32-23-35(44(13,14)15)38(48)26-30(32)41(4,5)6)33-24-36(45(16,17)18)39(49)27-31(33)42(7,8)9/h22-27,47-49H,20-21H2,1-19H3
InChIKeyIGWTXEOWLTULNW-UHFFFAOYSA-N
XLogP12.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 512.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol with MolForge

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Related Compounds

4-tert-butyl-6-(hydroxymethyl)benzene-1,3-diol
CID 23345326
2,4-ditert-butyl-5-[2-(4-tert-butyl-3-hydroxyphenyl)ethyl]phenol
CID 138634849
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
CID 19971834
CID 19971834
2,4-ditert-butyl-5-methylphenol
CID 10346
2-(5-tert-butyl-4-hydroxy-2-methylphenyl)acetaldehyde
CID 154998394
2-tert-butyl-4-(3-hydroxypropyl)-5-methylphenol
CID 117318740
6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
CID 142003707
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
2-benzyl-4,5-ditert-butylphenol
CID 21430785
5-tert-butyl-4-ethyl-2-methylphenol
CID 142192089
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol?
The IUPAC name of 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol (CID 139643650) is 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol.
What is the SMILES notation for 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol?
The canonical SMILES for 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol is CC(C)(C)c1cc(CCC(C)(c2cc(C(C)(C)C)c(O)cc2C(C)(C)C)c2cc(C(C)(C)C)c(O)cc2C(C)(C)C)c(C(C)(C)C)cc1O.
What is the InChIKey of 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol?
The InChIKey is IGWTXEOWLTULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O3/c1-40(2,3)29-25-37(47)34(43(10,11)12)22-28(29)20-21-46(19,32-23-35(44(13,14)15)38(48)26-30(32)41(4,5)6)33-24-36(45(16,17)18)39(49)27-31(33)42(7,8)9/h22-27,47-49H,20-21H2,1-19H3.
What are the key properties of 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol?
4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol has a molecular weight of 671.06 g/mol, XLogP of 12.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(2,5-ditert-butyl-4-hydroxyphenyl)butyl]-2,5-ditert-butylphenol is sourced from PubChem (CID 139643650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).