(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate

C6H5Cl4O2- — CID 23372420

IUPAC(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
SMILESCC/C(C(=O)[O-])=C(/Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl4O2/c1-2-3(5(11)12)4(7)6(8,9)10/h2H2,1H3,(H,11,12)/p-1/b4-3-
InChIKeyRKWWZJAMEPDSIL-ARJAWSKDSA-M
MW250.92 g/mol
LogP2.01
Rot. Bonds2

About (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate

(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate (PubChem CID 23372420) has the molecular formula C6H5Cl4O2- and a molecular weight of 250.92 g/mol. Its IUPAC name is (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate.

Molecular Properties

Compound Name(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
PubChem CID23372420
Molecular FormulaC6H5Cl4O2-
Molecular Weight250.92 g/mol
Exact Mass248.90
IUPAC Name(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
SMILESCC/C(C(=O)[O-])=C(/Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl4O2/c1-2-3(5(11)12)4(7)6(8,9)10/h2H2,1H3,(H,11,12)/p-1/b4-3-
InChIKeyRKWWZJAMEPDSIL-ARJAWSKDSA-M
XLogP2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.92
LogP ≤ 52.01
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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Related Compounds

2-(1,2,2,2-tetrachloroethylidene)hexanoic acid
CID 173169769
3-amino-2-ethylbut-2-enoate
CID 71436958
disodium;(E)-2-ethyl-3-methoxybut-2-enedioate
CID 59706549
potassium 2-methylidenebutanoate
CID 87611079
2-ethyl-3-(3-ethyloctan-3-yl)but-2-enedioate;lead(2+)
CID 173460771
copper(1+);propanoate
CID 22149607
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674
propanoate;rubidium(1+)
CID 23716263
CID 57352970
CID 57352970
propanoate;uranium(4+)
CID 51035197
europium(2+);propanoate
CID 88778777

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate?
The IUPAC name of (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate (CID 23372420) is (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate.
What is the SMILES notation for (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate?
The canonical SMILES for (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate is CC/C(C(=O)[O-])=C(/Cl)C(Cl)(Cl)Cl.
What is the InChIKey of (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate?
The InChIKey is RKWWZJAMEPDSIL-ARJAWSKDSA-M. The full InChI is InChI=1S/C6H6Cl4O2/c1-2-3(5(11)12)4(7)6(8,9)10/h2H2,1H3,(H,11,12)/p-1/b4-3-.
What are the key properties of (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate?
(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate has a molecular weight of 250.92 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate is sourced from PubChem (CID 23372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).