[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

C16H21BrO4 — CID 159340943

IUPAC[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(Br)cc1OC(=O)C(C)CC
InChIInChI=1S/C16H21BrO4/c1-5-10(3)15(18)20-13-8-7-12(17)9-14(13)21-16(19)11(4)6-2/h7-11H,5-6H2,1-4H3
InChIKeyLGDBBRUCXPCMTL-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.35
Rot. Bonds6

About [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (PubChem CID 159340943) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
PubChem CID159340943
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(Br)cc1OC(=O)C(C)CC
InChIInChI=1S/C16H21BrO4/c1-5-10(3)15(18)20-13-8-7-12(17)9-14(13)21-16(19)11(4)6-2/h7-11H,5-6H2,1-4H3
InChIKeyLGDBBRUCXPCMTL-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The IUPAC name of [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (CID 159340943) is [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The canonical SMILES for [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(Br)cc1OC(=O)C(C)CC.
What is the InChIKey of [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
The InChIKey is LGDBBRUCXPCMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-5-10(3)15(18)20-13-8-7-12(17)9-14(13)21-16(19)11(4)6-2/h7-11H,5-6H2,1-4H3.
What are the key properties of [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate has a molecular weight of 357.24 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is sourced from PubChem (CID 159340943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).