ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate

C10H15BrO3 — CID 11673365

IUPACethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1/OCCC1Br
InChIInChI=1S/C10H15BrO3/c1-3-7(10(12)13-4-2)9-8(11)5-6-14-9/h8H,3-6H2,1-2H3/b9-7+
InChIKeyKEYHBECVJVWPIF-VQHVLOKHSA-N
MW263.13 g/mol
LogP2.40
Rot. Bonds3

About ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate

ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate (PubChem CID 11673365) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
PubChem CID11673365
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Nameethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
SMILESCCOC(=O)/C(CC)=C1/OCCC1Br
InChIInChI=1S/C10H15BrO3/c1-3-7(10(12)13-4-2)9-8(11)5-6-14-9/h8H,3-6H2,1-2H3/b9-7+
InChIKeyKEYHBECVJVWPIF-VQHVLOKHSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.40
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
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
(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-bromooxolan-2-ylidene)butanoate?
The IUPAC name of ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate (CID 11673365) is ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate.
What is the SMILES notation for ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate?
The canonical SMILES for ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate is CCOC(=O)/C(CC)=C1/OCCC1Br.
What is the InChIKey of ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate?
The InChIKey is KEYHBECVJVWPIF-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-3-7(10(12)13-4-2)9-8(11)5-6-14-9/h8H,3-6H2,1-2H3/b9-7+.
What are the key properties of ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate?
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate has a molecular weight of 263.13 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate is sourced from PubChem (CID 11673365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).