propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate

C9H13BrO3 — CID 11543319

IUPACpropan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C=C1/OCCC1Br
InChIInChI=1S/C9H13BrO3/c1-6(2)13-9(11)5-8-7(10)3-4-12-8/h5-7H,3-4H2,1-2H3/b8-5+
InChIKeyYJMFQOWLLQLXOU-VMPITWQZSA-N
MW249.10 g/mol
LogP2.01
Rot. Bonds2

About propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate

propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate (PubChem CID 11543319) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
PubChem CID11543319
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Namepropan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C=C1/OCCC1Br
InChIInChI=1S/C9H13BrO3/c1-6(2)13-9(11)5-8-7(10)3-4-12-8/h5-7H,3-4H2,1-2H3/b8-5+
InChIKeyYJMFQOWLLQLXOU-VMPITWQZSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.01
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'}

Analyze propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
Ethyl E-(dihydrofuran-2-ylidene)acetate
CID 11084120
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-bromo-3-ethyloxolan-2-ylidene)acetate
CID 11587002
ethyl (2E)-2-(3-bromooxolan-2-ylidene)propanoate
CID 11593988
ethyl (2E)-2-(3-bromooxolan-2-ylidene)butanoate
CID 11673365
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
propan-2-yl (2E)-2-(oxolan-2-ylidene)acetate
CID 11693967
(r,s)-5-(2-Bromo-1,1-dimethoxy-ethyl)-4-methoxy-5h-furan-2-one
CID 85535238

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate?
The IUPAC name of propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate (CID 11543319) is propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate.
What is the SMILES notation for propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate?
The canonical SMILES for propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate is CC(C)OC(=O)/C=C1/OCCC1Br.
What is the InChIKey of propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate?
The InChIKey is YJMFQOWLLQLXOU-VMPITWQZSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-6(2)13-9(11)5-8-7(10)3-4-12-8/h5-7H,3-4H2,1-2H3/b8-5+.
What are the key properties of propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate?
propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate has a molecular weight of 249.10 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate is sourced from PubChem (CID 11543319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).