2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol

C31H48O2 — CID 19003409

IUPAC2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
SMILESCc1cc(CCCCCCCCCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H48O2/c1-22-18-24(20-26(28(22)32)30(3,4)5)16-14-12-10-9-11-13-15-17-25-19-23(2)29(33)27(21-25)31(6,7)8/h18-21,32-33H,9-17H2,1-8H3
InChIKeyVOQXZFQYBCEZRQ-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.83
Rot. Bonds10

About 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol

2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol (PubChem CID 19003409) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
PubChem CID19003409
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
SMILESCc1cc(CCCCCCCCCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H48O2/c1-22-18-24(20-26(28(22)32)30(3,4)5)16-14-12-10-9-11-13-15-17-25-19-23(2)29(33)27(21-25)31(6,7)8/h18-21,32-33H,9-17H2,1-8H3
InChIKeyVOQXZFQYBCEZRQ-UHFFFAOYSA-N
XLogP8.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
4-[6-[4-hydroxy-3-methyl-5-(2-methylbutan-2-yl)phenyl]hexyl]-2-methyl-6-(2-methylbutan-2-yl)phenol
CID 19003417
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
2-tert-butyl-4,6-dimethylphenol
CID 87814182

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol (CID 19003409) is 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol is Cc1cc(CCCCCCCCCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol?
The InChIKey is VOQXZFQYBCEZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-22-18-24(20-26(28(22)32)30(3,4)5)16-14-12-10-9-11-13-15-17-25-19-23(2)29(33)27(21-25)31(6,7)8/h18-21,32-33H,9-17H2,1-8H3.
What are the key properties of 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol?
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol has a molecular weight of 452.72 g/mol, XLogP of 8.83, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol is sourced from PubChem (CID 19003409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).