ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate

C11H17BrO3 — CID 135049677

IUPACethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate
SMILESCCCC(=O)/C(=C\C(C)Br)C(=O)OCC
InChIInChI=1S/C11H17BrO3/c1-4-6-10(13)9(7-8(3)12)11(14)15-5-2/h7-8H,4-6H2,1-3H3/b9-7+
InChIKeyQWJZQIZQCCZXLA-VQHVLOKHSA-N
MW277.16 g/mol
LogP2.63
Rot. Bonds6

About ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate

ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate (PubChem CID 135049677) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate
PubChem CID135049677
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate
SMILESCCCC(=O)/C(=C\C(C)Br)C(=O)OCC
InChIInChI=1S/C11H17BrO3/c1-4-6-10(13)9(7-8(3)12)11(14)15-5-2/h7-8H,4-6H2,1-3H3/b9-7+
InChIKeyQWJZQIZQCCZXLA-VQHVLOKHSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(2-oxopropylidene)hexanoate
CID 154711060
1-Cyclopentene-1-carboxylic acid, 5-oxo-, ethyl ester
CID 11263613
ethyl (E)-2-acetyl-4-bromopent-2-enoate
CID 12452840
Ethyl 2-bromo-5-oxocyclopent-1-enecarboxylate
CID 11673090
Ethyl 2-ethylidene-3-oxooct-7-enoate
CID 71427750
Ethyl 2-ethylidene-3-oxohept-6-enoate
CID 71427757
ethyl (2E)-3-oxo-2-propylidenehexanoate
CID 88293531
Ethyl 5-bromocyclopentene-1-carboxylate
CID 134849409
ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate
CID 134890238
4-(1-bromobutyl)-2H-furan-5-one
CID 13902457
ethyl (2Z)-3-oxo-2-propylidenehexanoate
CID 12452838
ethyl (2Z)-4-bromo-2-ethylidene-3-oxopentanoate
CID 13922709

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate?
The IUPAC name of ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate (CID 135049677) is ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate.
What is the SMILES notation for ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate?
The canonical SMILES for ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate is CCCC(=O)/C(=C\C(C)Br)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate?
The InChIKey is QWJZQIZQCCZXLA-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-4-6-10(13)9(7-8(3)12)11(14)15-5-2/h7-8H,4-6H2,1-3H3/b9-7+.
What are the key properties of ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate?
ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate has a molecular weight of 277.16 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate is sourced from PubChem (CID 135049677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).