2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene

C14H21BrO2 — CID 134853442

IUPAC2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene
SMILESCCOC(CBr)OCc1c(C)cc(C)cc1C
InChIInChI=1S/C14H21BrO2/c1-5-16-14(8-15)17-9-13-11(3)6-10(2)7-12(13)4/h6-7,14H,5,8-9H2,1-4H3
InChIKeyLCQQSVUIJJKMDQ-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.89
Rot. Bonds6

About 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene

2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene (PubChem CID 134853442) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene
PubChem CID134853442
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene
SMILESCCOC(CBr)OCc1c(C)cc(C)cc1C
InChIInChI=1S/C14H21BrO2/c1-5-16-14(8-15)17-9-13-11(3)6-10(2)7-12(13)4/h6-7,14H,5,8-9H2,1-4H3
InChIKeyLCQQSVUIJJKMDQ-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene (CID 134853442) is 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene is CCOC(CBr)OCc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene?
The InChIKey is LCQQSVUIJJKMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-5-16-14(8-15)17-9-13-11(3)6-10(2)7-12(13)4/h6-7,14H,5,8-9H2,1-4H3.
What are the key properties of 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene?
2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene has a molecular weight of 301.22 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-1-ethoxyethoxy)methyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 134853442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).