(E)-1,1,1-trichloro-4-methoxybut-3-en-2-one

C5H5Cl3O2 — CID 12967852

IUPAC(E)-1,1,1-trichloro-4-methoxybut-3-en-2-one
SMILESCO/C=C/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3O2/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyZSYGAPOLAJMDGA-NSCUHMNNSA-N
MW203.45 g/mol
LogP2.09
Rot. Bonds2

About (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one

(E)-1,1,1-trichloro-4-methoxybut-3-en-2-one (PubChem CID 12967852) has the molecular formula C5H5Cl3O2 and a molecular weight of 203.45 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-4-methoxybut-3-en-2-one
PubChem CID12967852
Molecular FormulaC5H5Cl3O2
Molecular Weight203.45 g/mol
Exact Mass201.94
IUPAC Name(E)-1,1,1-trichloro-4-methoxybut-3-en-2-one
SMILESCO/C=C/C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3O2/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyZSYGAPOLAJMDGA-NSCUHMNNSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.45
LogP ≤ 52.09
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 (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one (CID 12967852) is (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one is CO/C=C/C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one?
The InChIKey is ZSYGAPOLAJMDGA-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5Cl3O2/c1-10-3-2-4(9)5(6,7)8/h2-3H,1H3/b3-2+.
What are the key properties of (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one?
(E)-1,1,1-trichloro-4-methoxybut-3-en-2-one has a molecular weight of 203.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trichloro-4-methoxybut-3-en-2-one is sourced from PubChem (CID 12967852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).