2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol

C14H21BrO3 — CID 86650814

IUPAC2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol
SMILESCOC(C)(OC)c1cc(Br)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H21BrO3/c1-13(2,3)10-7-9(8-11(15)12(10)16)14(4,17-5)18-6/h7-8,16H,1-6H3
InChIKeyJFURJSAEBUNAIZ-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.92
Rot. Bonds3

About 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol

2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol (PubChem CID 86650814) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol.

Molecular Properties

Compound Name2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol
PubChem CID86650814
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol
SMILESCOC(C)(OC)c1cc(Br)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H21BrO3/c1-13(2,3)10-7-9(8-11(15)12(10)16)14(4,17-5)18-6/h7-8,16H,1-6H3
InChIKeyJFURJSAEBUNAIZ-UHFFFAOYSA-N
XLogP3.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 158661910
CID 158661910
2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
CID 2129750
2,6-dibromo-4-(1-bromo-2-methoxypropan-2-yl)phenol
CID 22118042
2,6-ditert-butyl-4-methoxyphenol
CID 10269
3-bromo-5-tert-butyl-4-hydroxybenzonitrile
CID 21018
CID 135046337
CID 135046337
2-bromo-4-(2-hydroxypropan-2-yl)-6-methoxyphenol
CID 15547804
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenoxy)propan-2-yl]phenol
CID 162345229
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-bromo-4-tert-butyl-6-ethylphenol
CID 12857381
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol?
The IUPAC name of 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol (CID 86650814) is 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol.
What is the SMILES notation for 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol?
The canonical SMILES for 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol is COC(C)(OC)c1cc(Br)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol?
The InChIKey is JFURJSAEBUNAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-13(2,3)10-7-9(8-11(15)12(10)16)14(4,17-5)18-6/h7-8,16H,1-6H3.
What are the key properties of 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol?
2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol has a molecular weight of 317.22 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-tert-butyl-4-(1,1-dimethoxyethyl)phenol is sourced from PubChem (CID 86650814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).