[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate

C13H15BrO5 — CID 125479775

IUPAC[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H15BrO5/c1-9(15)17-7-13(8-18-10(2)16)19-12-5-3-11(14)4-6-12/h3-6,13H,7-8H2,1-2H3
InChIKeyYHYDSGZWBBRHBB-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.32
Rot. Bonds6

About [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate

[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate (PubChem CID 125479775) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
PubChem CID125479775
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H15BrO5/c1-9(15)17-7-13(8-18-10(2)16)19-12-5-3-11(14)4-6-12/h3-6,13H,7-8H2,1-2H3
InChIKeyYHYDSGZWBBRHBB-UHFFFAOYSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate (CID 125479775) is [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate is CC(=O)OCC(COC(C)=O)Oc1ccc(Br)cc1.
What is the InChIKey of [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate?
The InChIKey is YHYDSGZWBBRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-9(15)17-7-13(8-18-10(2)16)19-12-5-3-11(14)4-6-12/h3-6,13H,7-8H2,1-2H3.
What are the key properties of [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate?
[3-acetyloxy-2-(4-bromophenoxy)propyl] acetate has a molecular weight of 331.16 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(4-bromophenoxy)propyl] acetate is sourced from PubChem (CID 125479775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).