2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate

C9H15BrO4 — CID 122573053

IUPAC2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOCC1CO1
InChIInChI=1S/C9H15BrO4/c1-9(2,10)8(11)13-4-3-12-5-7-6-14-7/h7H,3-6H2,1-2H3
InChIKeyNJZGERCZRZBTAS-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.12
Rot. Bonds6

About 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate

2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate (PubChem CID 122573053) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate
PubChem CID122573053
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Name2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOCC1CO1
InChIInChI=1S/C9H15BrO4/c1-9(2,10)8(11)13-4-3-12-5-7-6-14-7/h7H,3-6H2,1-2H3
InChIKeyNJZGERCZRZBTAS-UHFFFAOYSA-N
XLogP1.12
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate (CID 122573053) is 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCOCC1CO1.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate?
The InChIKey is NJZGERCZRZBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-9(2,10)8(11)13-4-3-12-5-7-6-14-7/h7H,3-6H2,1-2H3.
What are the key properties of 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate?
2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate has a molecular weight of 267.12 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 122573053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).