methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate

C27H45BrO3 — CID 89249779

IUPACmethyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
SMILESCOC(=O)C(CBr)(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(O)cc1)C(C)(C)C
InChIInChI=1S/C27H45BrO3/c1-23(2,3)16-21(19-12-14-20(29)15-13-19)26(9,10)25(7,8)17-27(18-28,22(30)31-11)24(4,5)6/h12-15,21,29H,16-18H2,1-11H3
InChIKeyHLIIITXUPSXCKR-UHFFFAOYSA-N
MW497.56 g/mol
LogP7.95
Rot. Bonds8

About methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate

methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate (PubChem CID 89249779) has the molecular formula C27H45BrO3 and a molecular weight of 497.56 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
PubChem CID89249779
Molecular FormulaC27H45BrO3
Molecular Weight497.56 g/mol
Exact Mass496.26
IUPAC Namemethyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
SMILESCOC(=O)C(CBr)(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(O)cc1)C(C)(C)C
InChIInChI=1S/C27H45BrO3/c1-23(2,3)16-21(19-12-14-20(29)15-13-19)26(9,10)25(7,8)17-27(18-28,22(30)31-11)24(4,5)6/h12-15,21,29H,16-18H2,1-11H3
InChIKeyHLIIITXUPSXCKR-UHFFFAOYSA-N
XLogP7.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate with MolForge

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Related Compounds

ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
CID 153349722
3-[2-(dimethylamino)ethylamino]propyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoate
CID 171508495
4-[1-(4-hydroxyphenyl)-3,3-dimethylbutyl]phenol
CID 147387677
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
4-(5,5,6,6-tetramethyloctan-4-yl)phenol
CID 22924828
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
(3,3-dimethyl-1-propan-2-yloxybutyl) 2-ethyl-8-(4-hydroxyphenyl)-2,4,4,7,7,10,10-heptamethylundecanoate
CID 123657460
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
methyl 2-hydroxy-2-(4-hydroxyphenyl)propanoate
CID 572033
methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetate
CID 178035855

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate?
The IUPAC name of methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate (CID 89249779) is methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate.
What is the SMILES notation for methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate?
The canonical SMILES for methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate is COC(=O)C(CBr)(CC(C)(C)C(C)(C)C(CC(C)(C)C)c1ccc(O)cc1)C(C)(C)C.
What is the InChIKey of methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate?
The InChIKey is HLIIITXUPSXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BrO3/c1-23(2,3)16-21(19-12-14-20(29)15-13-19)26(9,10)25(7,8)17-27(18-28,22(30)31-11)24(4,5)6/h12-15,21,29H,16-18H2,1-11H3.
What are the key properties of methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate?
methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate has a molecular weight of 497.56 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate is sourced from PubChem (CID 89249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).