3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol

C37H52O3 — CID 142722040

IUPAC3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)c(C(C)CC(c2cc(C)cc(O)c2C(C)(C)C)c2cc(C)cc(O)c2C(C)(C)C)c1
InChIInChI=1S/C37H52O3/c1-21-14-25(32(29(38)17-21)35(5,6)7)24(4)20-26(27-15-22(2)18-30(39)33(27)36(8,9)10)28-16-23(3)19-31(40)34(28)37(11,12)13/h14-19,24,26,38-40H,20H2,1-13H3
InChIKeyCVRSIAYZXQYBSU-UHFFFAOYSA-N
MW544.82 g/mol
LogP9.95
Rot. Bonds5

About 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol

3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol (PubChem CID 142722040) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol.

Molecular Properties

Compound Name3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol
PubChem CID142722040
Molecular FormulaC37H52O3
Molecular Weight544.82 g/mol
Exact Mass544.39
IUPAC Name3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)c(C(C)CC(c2cc(C)cc(O)c2C(C)(C)C)c2cc(C)cc(O)c2C(C)(C)C)c1
InChIInChI=1S/C37H52O3/c1-21-14-25(32(29(38)17-21)35(5,6)7)24(4)20-26(27-15-22(2)18-30(39)33(27)36(8,9)10)28-16-23(3)19-31(40)34(28)37(11,12)13/h14-19,24,26,38-40H,20H2,1-13H3
InChIKeyCVRSIAYZXQYBSU-UHFFFAOYSA-N
XLogP9.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol?
The IUPAC name of 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol (CID 142722040) is 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol.
What is the SMILES notation for 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol?
The canonical SMILES for 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol is Cc1cc(O)c(C(C)(C)C)c(C(C)CC(c2cc(C)cc(O)c2C(C)(C)C)c2cc(C)cc(O)c2C(C)(C)C)c1.
What is the InChIKey of 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol?
The InChIKey is CVRSIAYZXQYBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O3/c1-21-14-25(32(29(38)17-21)35(5,6)7)24(4)20-26(27-15-22(2)18-30(39)33(27)36(8,9)10)28-16-23(3)19-31(40)34(28)37(11,12)13/h14-19,24,26,38-40H,20H2,1-13H3.
What are the key properties of 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol?
3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol has a molecular weight of 544.82 g/mol, XLogP of 9.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(2-tert-butyl-3-hydroxy-5-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol is sourced from PubChem (CID 142722040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).