ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate

C13H17BrO4 — CID 135041858

IUPACethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC1
InChIInChI=1S/C13H17BrO4/c1-3-17-13(16)7-4-10-11(15)5-6-12(10)18-8-9(2)14/h2-8H2,1H3
InChIKeyDEMMPONEHSMXME-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.87
Rot. Bonds7

About ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate

ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate (PubChem CID 135041858) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
PubChem CID135041858
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Nameethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC1
InChIInChI=1S/C13H17BrO4/c1-3-17-13(16)7-4-10-11(15)5-6-12(10)18-8-9(2)14/h2-8H2,1H3
InChIKeyDEMMPONEHSMXME-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(2-((2-bromoallyl)oxy)-6-oxocyclohex-1-en-1-yl)propanoate
CID 71514123
Ethyl 3-(2-methoxy-5-oxocyclopenten-1-yl)propanoate
CID 121223766
Ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate
CID 135024545
Ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate
CID 135041540
Ethyl 3-(6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041787
Ethyl 3-(5-oxo-2-prop-2-enoxycyclopenten-1-yl)propanoate
CID 135041859
ethyl (E)-2-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]but-2-enoate
CID 53381953
ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
CID 57338876
methyl (4Z)-4-(methoxymethylidene)-2-methyl-3-oxocyclopentene-1-carboxylate
CID 177494933

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate (CID 135041858) is ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate is C=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC1.
What is the InChIKey of ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate?
The InChIKey is DEMMPONEHSMXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-3-17-13(16)7-4-10-11(15)5-6-12(10)18-8-9(2)14/h2-8H2,1H3.
What are the key properties of ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate?
ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate has a molecular weight of 317.18 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate is sourced from PubChem (CID 135041858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).