propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate

C9H13BrO3 — CID 11514317

IUPACpropan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C(Br)=C1\CCCO1
InChIInChI=1S/C9H13BrO3/c1-6(2)13-9(11)8(10)7-4-3-5-12-7/h6H,3-5H2,1-2H3/b8-7-
InChIKeyLHTLAWAFYQMEGG-FPLPWBNLSA-N
MW249.10 g/mol
LogP2.35
Rot. Bonds2

About propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate

propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate (PubChem CID 11514317) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
PubChem CID11514317
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Namepropan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate
SMILESCC(C)OC(=O)/C(Br)=C1\CCCO1
InChIInChI=1S/C9H13BrO3/c1-6(2)13-9(11)8(10)7-4-3-5-12-7/h6H,3-5H2,1-2H3/b8-7-
InChIKeyLHTLAWAFYQMEGG-FPLPWBNLSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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
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
ethyl 2-bromo-2-[(3R,5R)-3-bromo-5-methyloxolan-2-ylidene]acetate
CID 91266710

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
The IUPAC name of propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate (CID 11514317) is propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate.
What is the SMILES notation for propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
The canonical SMILES for propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate is CC(C)OC(=O)/C(Br)=C1\CCCO1.
What is the InChIKey of propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
The InChIKey is LHTLAWAFYQMEGG-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-6(2)13-9(11)8(10)7-4-3-5-12-7/h6H,3-5H2,1-2H3/b8-7-.
What are the key properties of propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate?
propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate has a molecular weight of 249.10 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-bromo-2-(oxolan-2-ylidene)acetate is sourced from PubChem (CID 11514317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).