3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol

C31H48O2 — CID 23324476

IUPAC3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol
SMILESCCCCc1cc(O)cc(C(C)(C)C)c1C(CC)c1c(CCCC)cc(O)cc1C(C)(C)C
InChIInChI=1S/C31H48O2/c1-10-13-15-21-17-23(32)19-26(30(4,5)6)28(21)25(12-3)29-22(16-14-11-2)18-24(33)20-27(29)31(7,8)9/h17-20,25,32-33H,10-16H2,1-9H3
InChIKeyCUJWYTGDCLFUDY-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.92
Rot. Bonds9

About 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol

3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol (PubChem CID 23324476) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol.

Molecular Properties

Compound Name3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol
PubChem CID23324476
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol
SMILESCCCCc1cc(O)cc(C(C)(C)C)c1C(CC)c1c(CCCC)cc(O)cc1C(C)(C)C
InChIInChI=1S/C31H48O2/c1-10-13-15-21-17-23(32)19-26(30(4,5)6)28(21)25(12-3)29-22(16-14-11-2)18-24(33)20-27(29)31(7,8)9/h17-20,25,32-33H,10-16H2,1-9H3
InChIKeyCUJWYTGDCLFUDY-UHFFFAOYSA-N
XLogP8.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol?
The IUPAC name of 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol (CID 23324476) is 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol.
What is the SMILES notation for 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol?
The canonical SMILES for 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol is CCCCc1cc(O)cc(C(C)(C)C)c1C(CC)c1c(CCCC)cc(O)cc1C(C)(C)C.
What is the InChIKey of 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol?
The InChIKey is CUJWYTGDCLFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-10-13-15-21-17-23(32)19-26(30(4,5)6)28(21)25(12-3)29-22(16-14-11-2)18-24(33)20-27(29)31(7,8)9/h17-20,25,32-33H,10-16H2,1-9H3.
What are the key properties of 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol?
3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol has a molecular weight of 452.72 g/mol, XLogP of 8.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-tert-butyl-4-[1-(2-butyl-6-tert-butyl-4-hydroxyphenyl)propyl]phenol is sourced from PubChem (CID 23324476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).