methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate

C12H15BrO3 — CID 138965385

IUPACmethyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate
SMILESCC[C@H]1C=C(Br)C(=O)[C@@H]1C/C=C/C(=O)OC
InChIInChI=1S/C12H15BrO3/c1-3-8-7-10(13)12(15)9(8)5-4-6-11(14)16-2/h4,6-9H,3,5H2,1-2H3/b6-4+/t8-,9+/m0/s1
InChIKeyDBQXSXMLBNTLMR-HNEWHRDISA-N
MW287.15 g/mol
LogP2.61
Rot. Bonds4

About methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate

methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate (PubChem CID 138965385) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate
PubChem CID138965385
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Namemethyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate
SMILESCC[C@H]1C=C(Br)C(=O)[C@@H]1C/C=C/C(=O)OC
InChIInChI=1S/C12H15BrO3/c1-3-8-7-10(13)12(15)9(8)5-4-6-11(14)16-2/h4,6-9H,3,5H2,1-2H3/b6-4+/t8-,9+/m0/s1
InChIKeyDBQXSXMLBNTLMR-HNEWHRDISA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate with MolForge

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Related Compounds

methyl (2E)-3-(3-oxocyclopentyl)prop-2-enoate
CID 12809126
Kuzbmwhowowbnp-gqctyliasa-
CID 15519363
Kuzbmwhowowbnp-xqrvvysfsa-
CID 50936978
Methyl 7-bromo-3-methyl-6-oxocycloocta-1,7-diene-1-carboxylate
CID 173933715
methyl (E)-3-[(1R)-3-oxocyclopentyl]prop-2-enoate
CID 10931818
Methyl 3-(3-oxocyclopentyl)prop-2-enoate
CID 85320730
methyl (E)-3-[(1S)-3-oxocyclopentyl]prop-2-enoate
CID 102317788
methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
CID 131243033

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate (CID 138965385) is methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate is CC[C@H]1C=C(Br)C(=O)[C@@H]1C/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate?
The InChIKey is DBQXSXMLBNTLMR-HNEWHRDISA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-8-7-10(13)12(15)9(8)5-4-6-11(14)16-2/h4,6-9H,3,5H2,1-2H3/b6-4+/t8-,9+/m0/s1.
What are the key properties of methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate?
methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate has a molecular weight of 287.15 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1R,5R)-3-bromo-5-ethyl-2-oxocyclopent-3-en-1-yl]but-2-enoate is sourced from PubChem (CID 138965385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).