(3-bromo-5-tert-butylphenyl)methyl acetate

C13H17BrO2 — CID 129277284

IUPAC(3-bromo-5-tert-butylphenyl)methyl acetate
SMILESCC(=O)OCc1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C13H17BrO2/c1-9(15)16-8-10-5-11(13(2,3)4)7-12(14)6-10/h5-7H,8H2,1-4H3
InChIKeyACRUMVCVNUSIKN-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.81
Rot. Bonds2

About (3-bromo-5-tert-butylphenyl)methyl acetate

(3-bromo-5-tert-butylphenyl)methyl acetate (PubChem CID 129277284) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is (3-bromo-5-tert-butylphenyl)methyl acetate.

Molecular Properties

Compound Name(3-bromo-5-tert-butylphenyl)methyl acetate
PubChem CID129277284
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name(3-bromo-5-tert-butylphenyl)methyl acetate
SMILESCC(=O)OCc1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C13H17BrO2/c1-9(15)16-8-10-5-11(13(2,3)4)7-12(14)6-10/h5-7H,8H2,1-4H3
InChIKeyACRUMVCVNUSIKN-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-ditert-butylphenyl)methyl hydrogen carbonate
CID 67161343
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
CID 174973705
(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate
CID 150332796
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(3,5-dichloro-4-hydroxyphenyl)methyl acetate;ethane
CID 154694821
[4-bromo-3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 174567149
(5-bromo-2-fluoro-3-methylphenyl)methyl acetate
CID 130140647
benzyl acetate
CID 8785
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
2-[3-bromo-5-(bromomethyl)phenyl]propan-2-amine
CID 143485456
3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-tert-butylphenyl)methyl acetate?
The IUPAC name of (3-bromo-5-tert-butylphenyl)methyl acetate (CID 129277284) is (3-bromo-5-tert-butylphenyl)methyl acetate.
What is the SMILES notation for (3-bromo-5-tert-butylphenyl)methyl acetate?
The canonical SMILES for (3-bromo-5-tert-butylphenyl)methyl acetate is CC(=O)OCc1cc(Br)cc(C(C)(C)C)c1.
What is the InChIKey of (3-bromo-5-tert-butylphenyl)methyl acetate?
The InChIKey is ACRUMVCVNUSIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9(15)16-8-10-5-11(13(2,3)4)7-12(14)6-10/h5-7H,8H2,1-4H3.
What are the key properties of (3-bromo-5-tert-butylphenyl)methyl acetate?
(3-bromo-5-tert-butylphenyl)methyl acetate has a molecular weight of 285.18 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-tert-butylphenyl)methyl acetate is sourced from PubChem (CID 129277284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).