2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

C51H68O8 — CID 121232754

IUPAC2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCc1cc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C51H68O8/c1-31-24-35(28-39(45(31)57)49(11,12)13)51(15,34-18-21-42(54)38(27-34)48(8,9)10)30-44(56)59-23-22-58-43(55)29-50(14,32-16-19-40(52)36(25-32)46(2,3)4)33-17-20-41(53)37(26-33)47(5,6)7/h16-21,24-28,52-54,57H,22-23,29-30H2,1-15H3
InChIKeyRMTSEIXJXOIOOO-UHFFFAOYSA-N
MW809.10 g/mol
LogP11.19
Rot. Bonds11

About 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 121232754) has the molecular formula C51H68O8 and a molecular weight of 809.10 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Name2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
PubChem CID121232754
Molecular FormulaC51H68O8
Molecular Weight809.10 g/mol
Exact Mass808.49
IUPAC Name2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCc1cc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C51H68O8/c1-31-24-35(28-39(45(31)57)49(11,12)13)51(15,34-18-21-42(54)38(27-34)48(8,9)10)30-44(56)59-23-22-58-43(55)29-50(14,32-16-19-40(52)36(25-32)46(2,3)4)33-17-20-41(53)37(26-33)47(5,6)7/h16-21,24-28,52-54,57H,22-23,29-30H2,1-15H3
InChIKeyRMTSEIXJXOIOOO-UHFFFAOYSA-N
XLogP11.19
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.10
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate (CID 121232754) is 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate is Cc1cc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is RMTSEIXJXOIOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68O8/c1-31-24-35(28-39(45(31)57)49(11,12)13)51(15,34-18-21-42(54)38(27-34)48(8,9)10)30-44(56)59-23-22-58-43(55)29-50(14,32-16-19-40(52)36(25-32)46(2,3)4)33-17-20-41(53)37(26-33)47(5,6)7/h16-21,24-28,52-54,57H,22-23,29-30H2,1-15H3.
What are the key properties of 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate?
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 809.10 g/mol, XLogP of 11.19, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxyethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 121232754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).