2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol

C19H31BrO3Si — CID 135035644

IUPAC2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(CC=C(C)C)c(O)c(Br)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31BrO3Si/c1-13(2)9-10-14-11-16(22-6)15(17(20)18(14)21)12-23-24(7,8)19(3,4)5/h9,11,21H,10,12H2,1-8H3
InChIKeyNEKJRKVVZOFCLR-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.19
Rot. Bonds6

About 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol

2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol (PubChem CID 135035644) has the molecular formula C19H31BrO3Si and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol
PubChem CID135035644
Molecular FormulaC19H31BrO3Si
Molecular Weight415.44 g/mol
Exact Mass414.12
IUPAC Name2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(CC=C(C)C)c(O)c(Br)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31BrO3Si/c1-13(2)9-10-14-11-16(22-6)15(17(20)18(14)21)12-23-24(7,8)19(3,4)5/h9,11,21H,10,12H2,1-8H3
InChIKeyNEKJRKVVZOFCLR-UHFFFAOYSA-N
XLogP6.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol?
The IUPAC name of 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol (CID 135035644) is 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol is COc1cc(CC=C(C)C)c(O)c(Br)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol?
The InChIKey is NEKJRKVVZOFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO3Si/c1-13(2)9-10-14-11-16(22-6)15(17(20)18(14)21)12-23-24(7,8)19(3,4)5/h9,11,21H,10,12H2,1-8H3.
What are the key properties of 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol?
2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol has a molecular weight of 415.44 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 135035644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).