2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate

C14H17BrO5 — CID 91726186

IUPAC2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
SMILESCC(C)COC(=O)COCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C14H17BrO5/c1-10(2)7-19-13(16)8-18-9-14(17)20-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3
InChIKeyFEEBAZSOAHUQMQ-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.57
Rot. Bonds7

About 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate

2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate (PubChem CID 91726186) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
PubChem CID91726186
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
SMILESCC(C)COC(=O)COCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C14H17BrO5/c1-10(2)7-19-13(16)8-18-9-14(17)20-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3
InChIKeyFEEBAZSOAHUQMQ-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
2-methylpropyl 2-[2-(2-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712098
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
2-methylpropyl 2-ethoxyacetate
CID 45108349
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047
[2-(4-aminophenoxy)-2-oxoethyl] 2-[2-[2-[2-(4-aminophenoxy)-2-oxoethoxy]-2-oxoethoxy]ethoxy]acetate
CID 124783567
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
ethyl 2-[(2R)-2-amino-2-(4-bromophenyl)ethoxy]acetate
CID 153439532
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91699297

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate?
The IUPAC name of 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate (CID 91726186) is 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate is CC(C)COC(=O)COCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate?
The InChIKey is FEEBAZSOAHUQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-10(2)7-19-13(16)8-18-9-14(17)20-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate?
2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate has a molecular weight of 345.19 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91726186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).