4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol

C51H72O3 — CID 139646403

IUPAC4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
SMILESCc1cc(CCCc2c(C)c(CCCc3cc(C)c(O)c(C(C)(C)C)c3)c(C)c(CCCc3cc(C)c(O)c(C(C)(C)C)c3)c2C)cc(C(C)(C)C)c1O
InChIInChI=1S/C51H72O3/c1-31-25-37(28-43(46(31)52)49(7,8)9)19-16-22-40-34(4)41(23-17-20-38-26-32(2)47(53)44(29-38)50(10,11)12)36(6)42(35(40)5)24-18-21-39-27-33(3)48(54)45(30-39)51(13,14)15/h25-30,52-54H,16-24H2,1-15H3
InChIKeyYLFLHGAYCBCDAH-UHFFFAOYSA-N
MW733.13 g/mol
LogP13.07
Rot. Bonds12

About 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol

4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol (PubChem CID 139646403) has the molecular formula C51H72O3 and a molecular weight of 733.13 g/mol. Its IUPAC name is 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol.

Molecular Properties

Compound Name4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
PubChem CID139646403
Molecular FormulaC51H72O3
Molecular Weight733.13 g/mol
Exact Mass732.55
IUPAC Name4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
SMILESCc1cc(CCCc2c(C)c(CCCc3cc(C)c(O)c(C(C)(C)C)c3)c(C)c(CCCc3cc(C)c(O)c(C(C)(C)C)c3)c2C)cc(C(C)(C)C)c1O
InChIInChI=1S/C51H72O3/c1-31-25-37(28-43(46(31)52)49(7,8)9)19-16-22-40-34(4)41(23-17-20-38-26-32(2)47(53)44(29-38)50(10,11)12)36(6)42(35(40)5)24-18-21-39-27-33(3)48(54)45(30-39)51(13,14)15/h25-30,52-54H,16-24H2,1-15H3
InChIKeyYLFLHGAYCBCDAH-UHFFFAOYSA-N
XLogP13.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.13
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
4-[6-[4-hydroxy-3-methyl-5-(2-methylbutan-2-yl)phenyl]hexyl]-2-methyl-6-(2-methylbutan-2-yl)phenol
CID 19003417
4-butyl-2,6-ditert-butylphenol
CID 158079570
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol
CID 23046468
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol?
The IUPAC name of 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) is 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol.
What is the SMILES notation for 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol?
The canonical SMILES for 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol is Cc1cc(CCCc2c(C)c(CCCc3cc(C)c(O)c(C(C)(C)C)c3)c(C)c(CCCc3cc(C)c(O)c(C(C)(C)C)c3)c2C)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol?
The InChIKey is YLFLHGAYCBCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72O3/c1-31-25-37(28-43(46(31)52)49(7,8)9)19-16-22-40-34(4)41(23-17-20-38-26-32(2)47(53)44(29-38)50(10,11)12)36(6)42(35(40)5)24-18-21-39-27-33(3)48(54)45(30-39)51(13,14)15/h25-30,52-54H,16-24H2,1-15H3.
What are the key properties of 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol?
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol has a molecular weight of 733.13 g/mol, XLogP of 13.07, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol is sourced from PubChem (CID 139646403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).