(4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate

C13H15BrO4 — CID 15314389

IUPAC(4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(CC=O)C(=O)OCOc1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-13(2,7-8-15)12(16)18-9-17-11-5-3-10(14)4-6-11/h3-6,8H,7,9H2,1-2H3
InChIKeyTUVAYMDLPCEZLH-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.94
Rot. Bonds6

About (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate

(4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate (PubChem CID 15314389) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name(4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate
PubChem CID15314389
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name(4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(CC=O)C(=O)OCOc1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-13(2,7-8-15)12(16)18-9-17-11-5-3-10(14)4-6-11/h3-6,8H,7,9H2,1-2H3
InChIKeyTUVAYMDLPCEZLH-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate?
The IUPAC name of (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate (CID 15314389) is (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate is CC(C)(CC=O)C(=O)OCOc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate?
The InChIKey is TUVAYMDLPCEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-13(2,7-8-15)12(16)18-9-17-11-5-3-10(14)4-6-11/h3-6,8H,7,9H2,1-2H3.
What are the key properties of (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate?
(4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate has a molecular weight of 315.16 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenoxy)methyl 2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 15314389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).