ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate

C8H11BrO4 — CID 10977901

IUPACethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)C(O)/C(=C\Br)C(C)=O
InChIInChI=1S/C8H11BrO4/c1-3-13-8(12)7(11)6(4-9)5(2)10/h4,7,11H,3H2,1-2H3/b6-4-
InChIKeyMWEJVHUYIFDFBW-XQRVVYSFSA-N
MW251.08 g/mol
LogP0.78
Rot. Bonds4

About ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate

ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate (PubChem CID 10977901) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate
PubChem CID10977901
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Nameethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate
SMILESCCOC(=O)C(O)/C(=C\Br)C(C)=O
InChIInChI=1S/C8H11BrO4/c1-3-13-8(12)7(11)6(4-9)5(2)10/h4,7,11H,3H2,1-2H3/b6-4-
InChIKeyMWEJVHUYIFDFBW-XQRVVYSFSA-N
XLogP0.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250
ethyl 2-iodooxybutanoate
CID 90378528
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl 4-bromo-3-methylbut-3-enoate
CID 174775720
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
CID 157409555
CID 157409555

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate?
The IUPAC name of ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate (CID 10977901) is ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate?
The canonical SMILES for ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate is CCOC(=O)C(O)/C(=C\Br)C(C)=O.
What is the InChIKey of ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate?
The InChIKey is MWEJVHUYIFDFBW-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-3-13-8(12)7(11)6(4-9)5(2)10/h4,7,11H,3H2,1-2H3/b6-4-.
What are the key properties of ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate?
ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate has a molecular weight of 251.08 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(bromomethylidene)-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 10977901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).