ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate

C15H21BrO4 — CID 135041540

IUPACethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC(C)C1
InChIInChI=1S/C15H21BrO4/c1-4-19-15(18)6-5-12-13(17)7-10(2)8-14(12)20-9-11(3)16/h10H,3-9H2,1-2H3
InChIKeyCCMXHHVLWRBRJM-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.51
Rot. Bonds7

About ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate

ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate (PubChem CID 135041540) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate
PubChem CID135041540
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Nameethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate
SMILESC=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC(C)C1
InChIInChI=1S/C15H21BrO4/c1-4-19-15(18)6-5-12-13(17)7-10(2)8-14(12)20-9-11(3)16/h10H,3-9H2,1-2H3
InChIKeyCCMXHHVLWRBRJM-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
CID 57338836
Ethyl 3-(2-((2-bromoallyl)oxy)-6-oxocyclohex-1-en-1-yl)propanoate
CID 71514123
Ethyl 3-[2-(2-bromoprop-2-enoxy)-4,4-dimethyl-6-oxocyclohexen-1-yl]propanoate
CID 135024545
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
Ethyl 3-(4-methyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135041479
Ethyl 3-(2-methoxy-4-methyl-6-oxocyclohexen-1-yl)propanoate
CID 135041487
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 5-acetyl-4-butyl-2-fluoro-6-methyl-4H-pyran-3-carboxylate
CID 122392930
Ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
CID 139597221
[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate
CID 143335498
Ethyl 2-methyl-4-oxo-6-propylcyclohexene-1-carboxylate
CID 9815947

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
The IUPAC name of ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate (CID 135041540) is ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate is C=C(Br)COC1=C(CCC(=O)OCC)C(=O)CC(C)C1.
What is the InChIKey of ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
The InChIKey is CCMXHHVLWRBRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-4-19-15(18)6-5-12-13(17)7-10(2)8-14(12)20-9-11(3)16/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
ethyl 3-[2-(2-bromoprop-2-enoxy)-4-methyl-6-oxocyclohexen-1-yl]propanoate has a molecular weight of 345.23 g/mol, XLogP of 3.51, 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)-4-methyl-6-oxocyclohexen-1-yl]propanoate is sourced from PubChem (CID 135041540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).