2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid

C59H86O6 — CID 134367274

IUPAC2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cc(C(c2cc(CC(C)C)c(O)c(CC(C)C)c2)C(C(=O)O)(c2cc(CC(C)C)c(O)c(CC(C)C)c2)c2cc(CC(C)C)c(O)c(CC(C)C)c2)cc(CC(C)C)c1O
InChIInChI=1S/C59H86O6/c1-33(2)17-43-25-41(26-44(54(43)60)18-34(3)4)53(42-27-45(19-35(5)6)55(61)46(28-42)20-36(7)8)59(58(64)65,51-29-47(21-37(9)10)56(62)48(30-51)22-38(11)12)52-31-49(23-39(13)14)57(63)50(32-52)24-40(15)16/h25-40,53,60-63H,17-24H2,1-16H3,(H,64,65)
InChIKeyLEMSAIYKXNQXGP-UHFFFAOYSA-N
MW891.33 g/mol
LogP14.30
Rot. Bonds22

About 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid

2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid (PubChem CID 134367274) has the molecular formula C59H86O6 and a molecular weight of 891.33 g/mol. Its IUPAC name is 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid
PubChem CID134367274
Molecular FormulaC59H86O6
Molecular Weight891.33 g/mol
Exact Mass890.64
IUPAC Name2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cc(C(c2cc(CC(C)C)c(O)c(CC(C)C)c2)C(C(=O)O)(c2cc(CC(C)C)c(O)c(CC(C)C)c2)c2cc(CC(C)C)c(O)c(CC(C)C)c2)cc(CC(C)C)c1O
InChIInChI=1S/C59H86O6/c1-33(2)17-43-25-41(26-44(54(43)60)18-34(3)4)53(42-27-45(19-35(5)6)55(61)46(28-42)20-36(7)8)59(58(64)65,51-29-47(21-37(9)10)56(62)48(30-51)22-38(11)12)52-31-49(23-39(13)14)57(63)50(32-52)24-40(15)16/h25-40,53,60-63H,17-24H2,1-16H3,(H,64,65)
InChIKeyLEMSAIYKXNQXGP-UHFFFAOYSA-N
XLogP14.30
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.33
LogP ≤ 514.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate
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Antioxidant 245
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1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
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CID 3084235
2,2-Bis(2-hydroxy-5-biphenylyl)propane
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CID 54682895

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid (CID 134367274) is 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1cc(C(c2cc(CC(C)C)c(O)c(CC(C)C)c2)C(C(=O)O)(c2cc(CC(C)C)c(O)c(CC(C)C)c2)c2cc(CC(C)C)c(O)c(CC(C)C)c2)cc(CC(C)C)c1O.
What is the InChIKey of 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is LEMSAIYKXNQXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H86O6/c1-33(2)17-43-25-41(26-44(54(43)60)18-34(3)4)53(42-27-45(19-35(5)6)55(61)46(28-42)20-36(7)8)59(58(64)65,51-29-47(21-37(9)10)56(62)48(30-51)22-38(11)12)52-31-49(23-39(13)14)57(63)50(32-52)24-40(15)16/h25-40,53,60-63H,17-24H2,1-16H3,(H,64,65).
What are the key properties of 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid?
2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 891.33 g/mol, XLogP of 14.30, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrakis[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 134367274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).