2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene

C20H33BrO2 — CID 59731085

IUPAC2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESCC(C)(C)OCc1cc(C(C)(C)C)cc(COC(C)(C)C)c1Br
InChIInChI=1S/C20H33BrO2/c1-18(2,3)16-10-14(12-22-19(4,5)6)17(21)15(11-16)13-23-20(7,8)9/h10-11H,12-13H2,1-9H3
InChIKeyNSHIJHRRMBNYOD-UHFFFAOYSA-N
MW385.39 g/mol
LogP6.38
Rot. Bonds4

About 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene

2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene (PubChem CID 59731085) has the molecular formula C20H33BrO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene
PubChem CID59731085
Molecular FormulaC20H33BrO2
Molecular Weight385.39 g/mol
Exact Mass384.17
IUPAC Name2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESCC(C)(C)OCc1cc(C(C)(C)C)cc(COC(C)(C)C)c1Br
InChIInChI=1S/C20H33BrO2/c1-18(2,3)16-10-14(12-22-19(4,5)6)17(21)15(11-16)13-23-20(7,8)9/h10-11H,12-13H2,1-9H3
InChIKeyNSHIJHRRMBNYOD-UHFFFAOYSA-N
XLogP6.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene?
The IUPAC name of 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene (CID 59731085) is 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene.
What is the SMILES notation for 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene?
The canonical SMILES for 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene is CC(C)(C)OCc1cc(C(C)(C)C)cc(COC(C)(C)C)c1Br.
What is the InChIKey of 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene?
The InChIKey is NSHIJHRRMBNYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO2/c1-18(2,3)16-10-14(12-22-19(4,5)6)17(21)15(11-16)13-23-20(7,8)9/h10-11H,12-13H2,1-9H3.
What are the key properties of 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene?
2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene has a molecular weight of 385.39 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-1,3-bis[(2-methylpropan-2-yl)oxymethyl]benzene is sourced from PubChem (CID 59731085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).