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

C11H17BrO3 — CID 134970384

IUPACethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate
SMILESCCCC1(Br)CCO/C1=C/C(=O)OCC
InChIInChI=1S/C11H17BrO3/c1-3-5-11(12)6-7-15-9(11)8-10(13)14-4-2/h8H,3-7H2,1-2H3/b9-8+
InChIKeyUKMOSIFLZIRMTP-CMDGGOBGSA-N
MW277.16 g/mol
LogP2.79
Rot. Bonds4

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

ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate (PubChem CID 134970384) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate
PubChem CID134970384
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate
SMILESCCCC1(Br)CCO/C1=C/C(=O)OCC
InChIInChI=1S/C11H17BrO3/c1-3-5-11(12)6-7-15-9(11)8-10(13)14-4-2/h8H,3-7H2,1-2H3/b9-8+
InChIKeyUKMOSIFLZIRMTP-CMDGGOBGSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.79
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
ethyl (2Z)-2-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11667298
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-butyloxolan-2-ylidene)acetate
CID 134970385
ethyl (2E)-2-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11624296
ethyl (2E)-2-[5-ethyl-5-[(Z)-prop-1-enyl]oxolan-2-ylidene]acetate
CID 134901962
ethyl (2E)-2-[5-ethyl-5-(2-methylprop-1-enyl)oxolan-2-ylidene]acetate
CID 134901992
ethyl (2E)-2-(3-bromo-3-butyloxolan-2-ylidene)acetate
CID 134970428
ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate
CID 134981023
ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate
CID 134981737
tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate
CID 11368131

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate (CID 134970384) is ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate is CCCC1(Br)CCO/C1=C/C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate?
The InChIKey is UKMOSIFLZIRMTP-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-3-5-11(12)6-7-15-9(11)8-10(13)14-4-2/h8H,3-7H2,1-2H3/b9-8+.
What are the key properties of ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate?
ethyl (2E)-2-(3-bromo-3-propyloxolan-2-ylidene)acetate has a molecular weight of 277.16 g/mol, XLogP of 2.79, 4 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-propyloxolan-2-ylidene)acetate is sourced from PubChem (CID 134970384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).