methyl (E)-4,4,4-trichlorobut-2-enoate

C5H5Cl3O2 — CID 88598085

IUPACmethyl (E)-4,4,4-trichlorobut-2-enoate
SMILESCOC(=O)/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyPTQHHFNTRMFDLV-NSCUHMNNSA-N
MW203.45 g/mol
LogP2.09
Rot. Bonds1

About methyl (E)-4,4,4-trichlorobut-2-enoate

methyl (E)-4,4,4-trichlorobut-2-enoate (PubChem CID 88598085) has the molecular formula C5H5Cl3O2 and a molecular weight of 203.45 g/mol. Its IUPAC name is methyl (E)-4,4,4-trichlorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,4-trichlorobut-2-enoate
PubChem CID88598085
Molecular FormulaC5H5Cl3O2
Molecular Weight203.45 g/mol
Exact Mass201.94
IUPAC Namemethyl (E)-4,4,4-trichlorobut-2-enoate
SMILESCOC(=O)/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C5H5Cl3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+
InChIKeyPTQHHFNTRMFDLV-NSCUHMNNSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4,4,4-trichlorobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

amino (E)-4,4,4-trichlorobut-2-enoate
CID 23322363
CID 160615105
CID 160615105
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl octa-2,4,6-trienedioate
CID 5250542
(E)-2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid
CID 87186287
methyl but-2-enoate;hydrochloride
CID 174681562
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
CID 121014281
lithium;butyl (E)-4,4,4-trichlorobut-2-enoate;(Z)-4,4,4-trichlorobut-2-enoic acid;hydroxide
CID 159724656
methyl 4-bromopent-2-enoate
CID 54128087
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604
methyl (4S)-4-aminopent-2-enoate
CID 91583994

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4,4-trichlorobut-2-enoate?
The IUPAC name of methyl (E)-4,4,4-trichlorobut-2-enoate (CID 88598085) is methyl (E)-4,4,4-trichlorobut-2-enoate.
What is the SMILES notation for methyl (E)-4,4,4-trichlorobut-2-enoate?
The canonical SMILES for methyl (E)-4,4,4-trichlorobut-2-enoate is COC(=O)/C=C/C(Cl)(Cl)Cl.
What is the InChIKey of methyl (E)-4,4,4-trichlorobut-2-enoate?
The InChIKey is PTQHHFNTRMFDLV-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H5Cl3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+.
What are the key properties of methyl (E)-4,4,4-trichlorobut-2-enoate?
methyl (E)-4,4,4-trichlorobut-2-enoate has a molecular weight of 203.45 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,4-trichlorobut-2-enoate is sourced from PubChem (CID 88598085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).