(Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one

C6H7Cl3O2 — CID 95479804

IUPAC(Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one
SMILESCCO/C=C\C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3-
InChIKeyVKNLVLNOHCTKII-ARJAWSKDSA-N
MW217.48 g/mol
LogP2.48
Rot. Bonds3

About (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one

(Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one (PubChem CID 95479804) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one
PubChem CID95479804
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Name(Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one
SMILESCCO/C=C\C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H7Cl3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3-
InChIKeyVKNLVLNOHCTKII-ARJAWSKDSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one (CID 95479804) is (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one is CCO/C=C\C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one?
The InChIKey is VKNLVLNOHCTKII-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3-.
What are the key properties of (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one?
(Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one has a molecular weight of 217.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trichloro-4-ethoxybut-3-en-2-one is sourced from PubChem (CID 95479804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).