4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol

C45H68O3 — CID 159514042

IUPAC4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1C(C)CC(CCCCCC(C)C)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C45H68O3/c1-28(2)19-17-16-18-20-45(34-25-37(43(10,11)12)40(47)22-30(34)4,35-26-38(44(13,14)15)41(48)23-31(35)5)27-32(6)33-24-36(42(7,8)9)39(46)21-29(33)3/h21-26,28,32,46-48H,16-20,27H2,1-15H3
InChIKeyPJGAWWGCEAFOHA-UHFFFAOYSA-N
MW657.04 g/mol
LogP12.71
Rot. Bonds11

About 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol

4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol (PubChem CID 159514042) has the molecular formula C45H68O3 and a molecular weight of 657.04 g/mol. Its IUPAC name is 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol.

Molecular Properties

Compound Name4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
PubChem CID159514042
Molecular FormulaC45H68O3
Molecular Weight657.04 g/mol
Exact Mass656.52
IUPAC Name4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1C(C)CC(CCCCCC(C)C)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C45H68O3/c1-28(2)19-17-16-18-20-45(34-25-37(43(10,11)12)40(47)22-30(34)4,35-26-38(44(13,14)15)41(48)23-31(35)5)27-32(6)33-24-36(42(7,8)9)39(46)21-29(33)3/h21-26,28,32,46-48H,16-20,27H2,1-15H3
InChIKeyPJGAWWGCEAFOHA-UHFFFAOYSA-N
XLogP12.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.04
LogP ≤ 512.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-4-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)hexan-3-yl]-5-methylphenol
CID 139631784
2,4-ditert-butyl-5-methylphenol
CID 10346
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
CID 158091372
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
CID 174857958
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-ethyl-1-sulfanyltetradecyl]-5-methylphenol
CID 87220853
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)pent-4-enyl]-5-methylphenol
CID 172722860

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol?
The IUPAC name of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol (CID 159514042) is 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol.
What is the SMILES notation for 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol?
The canonical SMILES for 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1C(C)CC(CCCCCC(C)C)(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol?
The InChIKey is PJGAWWGCEAFOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68O3/c1-28(2)19-17-16-18-20-45(34-25-37(43(10,11)12)40(47)22-30(34)4,35-26-38(44(13,14)15)41(48)23-31(35)5)27-32(6)33-24-36(42(7,8)9)39(46)21-29(33)3/h21-26,28,32,46-48H,16-20,27H2,1-15H3.
What are the key properties of 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol?
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol has a molecular weight of 657.04 g/mol, XLogP of 12.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-10-methylundecan-2-yl]-2-tert-butyl-5-methylphenol is sourced from PubChem (CID 159514042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).