ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate

C9H12Br2O3 — CID 91266710

IUPACethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
SMILESCCOC(=O)C(Br)=C1O[C@H](C)C[C@H]1Br
InChIInChI=1S/C9H12Br2O3/c1-3-13-9(12)7(11)8-6(10)4-5(2)14-8/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyJPLKNLJYUSWRDW-PHDIDXHHSA-N
MW328.00 g/mol
LogP2.73
Rot. Bonds2

About ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate

ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate (PubChem CID 91266710) has the molecular formula C9H12Br2O3 and a molecular weight of 328.00 g/mol. Its IUPAC name is ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
PubChem CID91266710
Molecular FormulaC9H12Br2O3
Molecular Weight328.00 g/mol
Exact Mass325.92
IUPAC Nameethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
SMILESCCOC(=O)C(Br)=C1O[C@H](C)C[C@H]1Br
InChIInChI=1S/C9H12Br2O3/c1-3-13-9(12)7(11)8-6(10)4-5(2)14-8/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyJPLKNLJYUSWRDW-PHDIDXHHSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.00
LogP ≤ 52.73
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-bromooxolan-2-ylidene)propanoate
CID 11593988
ethyl (2Z)-2-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11667298
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-bromo-2-(3-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11624296
butyl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
CID 134935207
Rac-(z)-ethyl 2-bromo-2-[(3r,5r)-3-bromo-5-methyltetrahydrofuran-2-ylidene]acetate
CID 139059968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate?
The IUPAC name of ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate (CID 91266710) is ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate?
The canonical SMILES for ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate is CCOC(=O)C(Br)=C1O[C@H](C)C[C@H]1Br.
What is the InChIKey of ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate?
The InChIKey is JPLKNLJYUSWRDW-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H12Br2O3/c1-3-13-9(12)7(11)8-6(10)4-5(2)14-8/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1.
What are the key properties of ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate?
ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate has a molecular weight of 328.00 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate is sourced from PubChem (CID 91266710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).