2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol

C25H36O4 — CID 10811012

IUPAC2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
SMILESCC(C)(C)c1cc(C(C)(C)c2cc(CO)c(O)c(C(C)(C)C)c2)cc(CO)c1O
InChIInChI=1S/C25H36O4/c1-23(2,3)19-11-17(9-15(13-26)21(19)28)25(7,8)18-10-16(14-27)22(29)20(12-18)24(4,5)6/h9-12,26-29H,13-14H2,1-8H3
InChIKeyOXABCLDDWQJOST-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.00
Rot. Bonds4

About 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol

2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol (PubChem CID 10811012) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
PubChem CID10811012
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
SMILESCC(C)(C)c1cc(C(C)(C)c2cc(CO)c(O)c(C(C)(C)C)c2)cc(CO)c1O
InChIInChI=1S/C25H36O4/c1-23(2,3)19-11-17(9-15(13-26)21(19)28)25(7,8)18-10-16(14-27)22(29)20(12-18)24(4,5)6/h9-12,26-29H,13-14H2,1-8H3
InChIKeyOXABCLDDWQJOST-UHFFFAOYSA-N
XLogP5.00
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 22743719
4-[2-[4-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]-N-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 23539942
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 90335386
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
The IUPAC name of 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol (CID 10811012) is 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
The canonical SMILES for 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol is CC(C)(C)c1cc(C(C)(C)c2cc(CO)c(O)c(C(C)(C)C)c2)cc(CO)c1O.
What is the InChIKey of 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
The InChIKey is OXABCLDDWQJOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-23(2,3)19-11-17(9-15(13-26)21(19)28)25(7,8)18-10-16(14-27)22(29)20(12-18)24(4,5)6/h9-12,26-29H,13-14H2,1-8H3.
What are the key properties of 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol?
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol has a molecular weight of 400.56 g/mol, XLogP of 5.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol is sourced from PubChem (CID 10811012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).