ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate

C12H19BrO3 — CID 134970428

IUPACethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate
SMILESCCCCC1(Br)CCO/C1=C/C(=O)OCC
InChIInChI=1S/C12H19BrO3/c1-3-5-6-12(13)7-8-16-10(12)9-11(14)15-4-2/h9H,3-8H2,1-2H3/b10-9+
InChIKeyODARCJMDQLUAPQ-MDZDMXLPSA-N
MW291.19 g/mol
LogP3.18
Rot. Bonds5

About ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate

ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate (PubChem CID 134970428) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate
PubChem CID134970428
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Nameethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate
SMILESCCCCC1(Br)CCO/C1=C/C(=O)OCC
InChIInChI=1S/C12H19BrO3/c1-3-5-6-12(13)7-8-16-10(12)9-11(14)15-4-2/h9H,3-8H2,1-2H3/b10-9+
InChIKeyODARCJMDQLUAPQ-MDZDMXLPSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.18
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

ethyl (2E)-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11587002
methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
CID 101398461
ethyl (2E)-2-(3-propyloxolan-2-ylidene)acetate
CID 102183917
ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate
CID 134970384
ethyl (2E)-2-(3-butyloxolan-2-ylidene)acetate
CID 134970385
ethyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate
CID 102183918

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate (CID 134970428) is ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate is CCCCC1(Br)CCO/C1=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate?
The InChIKey is ODARCJMDQLUAPQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-3-5-6-12(13)7-8-16-10(12)9-11(14)15-4-2/h9H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate?
ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate has a molecular weight of 291.19 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate is sourced from PubChem (CID 134970428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).