(Z)-3-bromo-4-ethoxybut-3-en-2-one

C6H9BrO2 — CID 13130943

IUPAC(Z)-3-bromo-4-ethoxybut-3-en-2-one
SMILESCCO/C=C(\Br)C(C)=O
InChIInChI=1S/C6H9BrO2/c1-3-9-4-6(7)5(2)8/h4H,3H2,1-2H3/b6-4-
InChIKeyVSEUYEAKIAUEHZ-XQRVVYSFSA-N
MW193.04 g/mol
LogP1.85
Rot. Bonds3

About (Z)-3-bromo-4-ethoxybut-3-en-2-one

(Z)-3-bromo-4-ethoxybut-3-en-2-one (PubChem CID 13130943) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is (Z)-3-bromo-4-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-4-ethoxybut-3-en-2-one
PubChem CID13130943
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name(Z)-3-bromo-4-ethoxybut-3-en-2-one
SMILESCCO/C=C(\Br)C(C)=O
InChIInChI=1S/C6H9BrO2/c1-3-9-4-6(7)5(2)8/h4H,3H2,1-2H3/b6-4-
InChIKeyVSEUYEAKIAUEHZ-XQRVVYSFSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-ethoxybut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-4-ethoxybut-3-en-2-one (CID 13130943) is (Z)-3-bromo-4-ethoxybut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-4-ethoxybut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-4-ethoxybut-3-en-2-one is CCO/C=C(\Br)C(C)=O.
What is the InChIKey of (Z)-3-bromo-4-ethoxybut-3-en-2-one?
The InChIKey is VSEUYEAKIAUEHZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H9BrO2/c1-3-9-4-6(7)5(2)8/h4H,3H2,1-2H3/b6-4-.
What are the key properties of (Z)-3-bromo-4-ethoxybut-3-en-2-one?
(Z)-3-bromo-4-ethoxybut-3-en-2-one has a molecular weight of 193.04 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-4-ethoxybut-3-en-2-one is sourced from PubChem (CID 13130943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).