[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate

C15H19BrO4 — CID 137370569

IUPAC[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)C(C)C(OC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO4/c1-9(10(2)19-11(3)17)15(20-12(4)18)13-5-7-14(16)8-6-13/h5-10,15H,1-4H3
InChIKeyDJKGELXMTCHAPV-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.64
Rot. Bonds5

About [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate

[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate (PubChem CID 137370569) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate
PubChem CID137370569
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)C(C)C(OC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrO4/c1-9(10(2)19-11(3)17)15(20-12(4)18)13-5-7-14(16)8-6-13/h5-10,15H,1-4H3
InChIKeyDJKGELXMTCHAPV-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate
CID 2795274
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[2-iodo-1-(4-methoxyphenyl)propyl] acetate
CID 10947606
3-(4-bromophenyl)butan-2-yl carbamate
CID 140617164
[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
CID 3359877
methyl 3-acetyloxy-3-(4-bromophenyl)propanoate
CID 42605282
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
CID 42597134
[(4-bromophenyl)-cyclohexylmethyl] acetate
CID 22503006
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate?
The IUPAC name of [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate (CID 137370569) is [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate.
What is the SMILES notation for [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate?
The canonical SMILES for [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate is CC(=O)OC(C)C(C)C(OC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate?
The InChIKey is DJKGELXMTCHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-9(10(2)19-11(3)17)15(20-12(4)18)13-5-7-14(16)8-6-13/h5-10,15H,1-4H3.
What are the key properties of [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate?
[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate has a molecular weight of 343.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate is sourced from PubChem (CID 137370569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).