2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol

C20H24O2 — CID 144776454

IUPAC2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol
SMILESC=Cc1cc(OCc2cccc(C)c2O)cc(C(C)(C)C)c1
InChIInChI=1S/C20H24O2/c1-6-15-10-17(20(3,4)5)12-18(11-15)22-13-16-9-7-8-14(2)19(16)21/h6-12,21H,1,13H2,2-5H3
InChIKeyYCXLEOGJUQWGGR-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.22
Rot. Bonds4

About 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol

2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol (PubChem CID 144776454) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol
PubChem CID144776454
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol
SMILESC=Cc1cc(OCc2cccc(C)c2O)cc(C(C)(C)C)c1
InChIInChI=1S/C20H24O2/c1-6-15-10-17(20(3,4)5)12-18(11-15)22-13-16-9-7-8-14(2)19(16)21/h6-12,21H,1,13H2,2-5H3
InChIKeyYCXLEOGJUQWGGR-UHFFFAOYSA-N
XLogP5.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol?
The IUPAC name of 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol (CID 144776454) is 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol?
The canonical SMILES for 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol is C=Cc1cc(OCc2cccc(C)c2O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol?
The InChIKey is YCXLEOGJUQWGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-6-15-10-17(20(3,4)5)12-18(11-15)22-13-16-9-7-8-14(2)19(16)21/h6-12,21H,1,13H2,2-5H3.
What are the key properties of 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol?
2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol has a molecular weight of 296.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-5-ethenylphenoxy)methyl]-6-methylphenol is sourced from PubChem (CID 144776454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).