2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol

C28H42O2 — CID 139824967

IUPAC2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
SMILESCCCCCC(CC)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H42O2/c1-9-11-12-17-28(10-2,20-13-15-24(29)22(18-20)26(3,4)5)21-14-16-25(30)23(19-21)27(6,7)8/h13-16,18-19,29-30H,9-12,17H2,1-8H3
InChIKeyRCVXAWGQLMMRTL-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.97
Rot. Bonds7

About 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol

2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol (PubChem CID 139824967) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
PubChem CID139824967
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
SMILESCCCCCC(CC)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H42O2/c1-9-11-12-17-28(10-2,20-13-15-24(29)22(18-20)26(3,4)5)21-14-16-25(30)23(19-21)27(6,7)8/h13-16,18-19,29-30H,9-12,17H2,1-8H3
InChIKeyRCVXAWGQLMMRTL-UHFFFAOYSA-N
XLogP7.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol?
The IUPAC name of 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol (CID 139824967) is 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol.
What is the SMILES notation for 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol?
The canonical SMILES for 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol is CCCCCC(CC)(c1ccc(O)c(C(C)(C)C)c1)c1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol?
The InChIKey is RCVXAWGQLMMRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2/c1-9-11-12-17-28(10-2,20-13-15-24(29)22(18-20)26(3,4)5)21-14-16-25(30)23(19-21)27(6,7)8/h13-16,18-19,29-30H,9-12,17H2,1-8H3.
What are the key properties of 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol?
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol has a molecular weight of 410.64 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol is sourced from PubChem (CID 139824967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).