ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate

C9H12Br2O3 — CID 11515402

IUPACethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/OCCC1(Br)Br
InChIInChI=1S/C9H12Br2O3/c1-3-13-8(12)6(2)7-9(10,11)4-5-14-7/h3-5H2,1-2H3/b7-6+
InChIKeyFSTPPMIHVPNUPD-VOTSOKGWSA-N
MW328.00 g/mol
LogP2.73
Rot. Bonds2

About ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate

ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate (PubChem CID 11515402) has the molecular formula C9H12Br2O3 and a molecular weight of 328.00 g/mol. Its IUPAC name is ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
PubChem CID11515402
Molecular FormulaC9H12Br2O3
Molecular Weight328.00 g/mol
Exact Mass325.92
IUPAC Nameethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate
SMILESCCOC(=O)/C(C)=C1/OCCC1(Br)Br
InChIInChI=1S/C9H12Br2O3/c1-3-13-8(12)6(2)7-9(10,11)4-5-14-7/h3-5H2,1-2H3/b7-6+
InChIKeyFSTPPMIHVPNUPD-VOTSOKGWSA-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

ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
CID 11514317
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
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
(3E)-3-(3,3-dibromooxolan-2-ylidene)oxolan-2-one
CID 11702344
(3E)-3-(3-bromooxolan-2-ylidene)oxolan-2-one
CID 11708460
ethyl (2E)-2-(oxolan-2-ylidene)propanoate
CID 12101790
Methyl Z-bromo-(dihydrofuran-2-ylidene)acetate
CID 53472062
Acetic acid,2-bromo-2-(dihydro-2(3H)-furanylidene)-,ethyl ester,(2Z)-
CID 53472063
methyl (2E)-2-(3-bromo-3-methyloxolan-2-ylidene)acetate
CID 101398461

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate?
The IUPAC name of ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate (CID 11515402) is ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate.
What is the SMILES notation for ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate?
The canonical SMILES for ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate is CCOC(=O)/C(C)=C1/OCCC1(Br)Br.
What is the InChIKey of ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate?
The InChIKey is FSTPPMIHVPNUPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12Br2O3/c1-3-13-8(12)6(2)7-9(10,11)4-5-14-7/h3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate?
ethyl (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate 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 (2E)-2-(3,3-dibromooxolan-2-ylidene)propanoate is sourced from PubChem (CID 11515402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).