[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate

C14H17BrO4 — CID 86673308

IUPAC[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(COC(C)=O)c(C)c(Br)c1C
InChIInChI=1S/C14H17BrO4/c1-8-12(6-18-10(3)16)5-13(7-19-11(4)17)9(2)14(8)15/h5H,6-7H2,1-4H3
InChIKeyHXKCBRBJQYEYNH-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.19
Rot. Bonds4

About [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate

[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate (PubChem CID 86673308) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
PubChem CID86673308
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(COC(C)=O)c(C)c(Br)c1C
InChIInChI=1S/C14H17BrO4/c1-8-12(6-18-10(3)16)5-13(7-19-11(4)17)9(2)14(8)15/h5H,6-7H2,1-4H3
InChIKeyHXKCBRBJQYEYNH-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(acetyloxymethyl)-5-methoxy-2-methylphenyl]methyl acetate
CID 3609489
(5-bromo-2-fluoro-3-methylphenyl)methyl acetate
CID 130140647
(5-bromo-2-chloro-4-methylphenyl)methyl acetate
CID 89492645
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
(2-bromo-6-methyl-3-pyridinyl)methyl acetate
CID 130132753
(3,4-difluoro-2-methylphenyl)methyl acetate
CID 130139606
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
(2-sulfanylphenyl)methyl acetate
CID 118370744
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate (CID 86673308) is [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate is CC(=O)OCc1cc(COC(C)=O)c(C)c(Br)c1C.
What is the InChIKey of [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate?
The InChIKey is HXKCBRBJQYEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8-12(6-18-10(3)16)5-13(7-19-11(4)17)9(2)14(8)15/h5H,6-7H2,1-4H3.
What are the key properties of [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate?
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate has a molecular weight of 329.19 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate is sourced from PubChem (CID 86673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).