ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate

C14H19BrO4 — CID 71514123

IUPACethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CCC1
InChIInChI=1S/C14H19BrO4/c1-3-18-14(17)8-7-11-12(16)5-4-6-13(11)19-9-10(2)15/h2-9H2,1H3
InChIKeyIFGXJEGMTBUORX-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.26
Rot. Bonds7

About ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate

ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate (PubChem CID 71514123) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate
PubChem CID71514123
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Nameethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CCC1
InChIInChI=1S/C14H19BrO4/c1-3-18-14(17)8-7-11-12(16)5-4-6-13(11)19-9-10(2)15/h2-9H2,1H3
InChIKeyIFGXJEGMTBUORX-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
Ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
CID 121016454
Ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate
CID 135024545
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
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-[2-(2-bromoprop-2-enoxy)-5-oxocyclopenten-1-yl]propanoate
CID 135041858
Ethyl 3-(5-oxo-2-prop-2-enoxycyclopenten-1-yl)propanoate
CID 135041859
Ethyl 2-(3-ethoxy-3-oxopropyl)-3-oxocyclohexene-1-carboxylate
CID 85864416
Butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate
CID 10868294
ethyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
CID 57338876
Dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate
CID 101419029

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate (CID 71514123) is ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate is C=C(Br)COC1=C(CCC(=O)OCC)C(=O)CCC1.
What is the InChIKey of ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate?
The InChIKey is IFGXJEGMTBUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-3-18-14(17)8-7-11-12(16)5-4-6-13(11)19-9-10(2)15/h2-9H2,1H3.
What are the key properties of ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate?
ethyl 3-[2-(2-bromoprop-2-enoxy)-6-oxocyclohexen-1-yl]propanoate has a molecular weight of 331.21 g/mol, XLogP of 3.26, 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)-6-oxocyclohexen-1-yl]propanoate is sourced from PubChem (CID 71514123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).