ethyl 3,3,4-tribromo-2-methylidenebutanoate

C7H9Br3O2 — CID 54272116

IUPACethyl 3,3,4-tribromo-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(Br)(Br)CBr
InChIInChI=1S/C7H9Br3O2/c1-3-12-6(11)5(2)7(9,10)4-8/h2-4H2,1H3
InChIKeyRKWQJXBKUUQYOK-UHFFFAOYSA-N
MW364.86 g/mol
LogP2.99
Rot. Bonds4

About ethyl 3,3,4-tribromo-2-methylidenebutanoate

ethyl 3,3,4-tribromo-2-methylidenebutanoate (PubChem CID 54272116) has the molecular formula C7H9Br3O2 and a molecular weight of 364.86 g/mol. Its IUPAC name is ethyl 3,3,4-tribromo-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3,3,4-tribromo-2-methylidenebutanoate
PubChem CID54272116
Molecular FormulaC7H9Br3O2
Molecular Weight364.86 g/mol
Exact Mass361.82
IUPAC Nameethyl 3,3,4-tribromo-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(Br)(Br)CBr
InChIInChI=1S/C7H9Br3O2/c1-3-12-6(11)5(2)7(9,10)4-8/h2-4H2,1H3
InChIKeyRKWQJXBKUUQYOK-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4-tribromo-2-methylidenebutanoate?
The IUPAC name of ethyl 3,3,4-tribromo-2-methylidenebutanoate (CID 54272116) is ethyl 3,3,4-tribromo-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3,3,4-tribromo-2-methylidenebutanoate?
The canonical SMILES for ethyl 3,3,4-tribromo-2-methylidenebutanoate is C=C(C(=O)OCC)C(Br)(Br)CBr.
What is the InChIKey of ethyl 3,3,4-tribromo-2-methylidenebutanoate?
The InChIKey is RKWQJXBKUUQYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br3O2/c1-3-12-6(11)5(2)7(9,10)4-8/h2-4H2,1H3.
What are the key properties of ethyl 3,3,4-tribromo-2-methylidenebutanoate?
ethyl 3,3,4-tribromo-2-methylidenebutanoate has a molecular weight of 364.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4-tribromo-2-methylidenebutanoate is sourced from PubChem (CID 54272116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).