methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate

C8H11BrO3 — CID 101398461

IUPACmethyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
SMILESCOC(=O)/C=C1/OCCC1(C)Br
InChIInChI=1S/C8H11BrO3/c1-8(9)3-4-12-6(8)5-7(10)11-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyXKEHLLKRKPTBAD-AATRIKPKSA-N
MW235.08 g/mol
LogP1.62
Rot. Bonds1

About methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate

methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate (PubChem CID 101398461) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
PubChem CID101398461
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Namemethyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
SMILESCOC(=O)/C=C1/OCCC1(C)Br
InChIInChI=1S/C8H11BrO3/c1-8(9)3-4-12-6(8)5-7(10)11-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyXKEHLLKRKPTBAD-AATRIKPKSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
CID 11514317
ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
CID 11515402
propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
CID 11543319
propan-2-yl (2E)-2-bromo-2-(3-bromooxolan-2-ylidene)acetate
CID 11544425
ethyl (2E)-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11587002
ethyl (2E)-2-(3-bromooxolan-2-ylidene)propanoate
CID 11593988
ethyl (2Z)-2-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11667298
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
Methyl Z-bromo-(dihydrofuran-2-ylidene)acetate
CID 53472062
Acetic acid,2-bromo-2-(dihydro-2(3H)-furanylidene)-,ethyl ester,(2Z)-
CID 53472063
methyl (2Z)-2-bromo-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
CID 134854550
ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate
CID 134970384

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate (CID 101398461) is methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate is COC(=O)/C=C1/OCCC1(C)Br.
What is the InChIKey of methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate?
The InChIKey is XKEHLLKRKPTBAD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-8(9)3-4-12-6(8)5-7(10)11-2/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate?
methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate has a molecular weight of 235.08 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate is sourced from PubChem (CID 101398461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).