(Z)-2,4,4-trichlorobut-2-enoic acid

C4H3Cl3O2 — CID 18362144

IUPAC(Z)-2,4,4-trichlorobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C/C(Cl)Cl
InChIInChI=1S/C4H3Cl3O2/c5-2(4(8)9)1-3(6)7/h1,3H,(H,8,9)/b2-1-
InChIKeyIFBSFSJQZMAKJI-UPHRSURJSA-N
MW189.43 g/mol
LogP2.00
Rot. Bonds2

About (Z)-2,4,4-trichlorobut-2-enoic acid

(Z)-2,4,4-trichlorobut-2-enoic acid (PubChem CID 18362144) has the molecular formula C4H3Cl3O2 and a molecular weight of 189.43 g/mol. Its IUPAC name is (Z)-2,4,4-trichlorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,4,4-trichlorobut-2-enoic acid
PubChem CID18362144
Molecular FormulaC4H3Cl3O2
Molecular Weight189.43 g/mol
Exact Mass187.92
IUPAC Name(Z)-2,4,4-trichlorobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C/C(Cl)Cl
InChIInChI=1S/C4H3Cl3O2/c5-2(4(8)9)1-3(6)7/h1,3H,(H,8,9)/b2-1-
InChIKeyIFBSFSJQZMAKJI-UPHRSURJSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(Z)-2-chloro-4-hydroxypent-2-enedioic acid
CID 101007993
(E)-2-chloro-3-hydroxyprop-2-enoic acid
CID 55302917
2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
(E)-1,3,3-trichloro-1-fluoroprop-1-ene
CID 87135979
1-(2-carboxy-2-chloroethenyl)cyclopropane-1-carboxylic acid
CID 88684480
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
CID 173459791
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
2-amino-5-chlorohexa-2,4-dienedioic acid
CID 25203528
(E)-2-chloro-3-cyclopropylprop-2-enoic acid
CID 129220428
(E)-1,1,3,4-tetrachlorobut-3-en-2-one
CID 87197692
(Z)-2-chloro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
CID 173451875

Frequently Asked Questions

What is the IUPAC name of (Z)-2,4,4-trichlorobut-2-enoic acid?
The IUPAC name of (Z)-2,4,4-trichlorobut-2-enoic acid (CID 18362144) is (Z)-2,4,4-trichlorobut-2-enoic acid.
What is the SMILES notation for (Z)-2,4,4-trichlorobut-2-enoic acid?
The canonical SMILES for (Z)-2,4,4-trichlorobut-2-enoic acid is O=C(O)/C(Cl)=C/C(Cl)Cl.
What is the InChIKey of (Z)-2,4,4-trichlorobut-2-enoic acid?
The InChIKey is IFBSFSJQZMAKJI-UPHRSURJSA-N. The full InChI is InChI=1S/C4H3Cl3O2/c5-2(4(8)9)1-3(6)7/h1,3H,(H,8,9)/b2-1-.
What are the key properties of (Z)-2,4,4-trichlorobut-2-enoic acid?
(Z)-2,4,4-trichlorobut-2-enoic acid has a molecular weight of 189.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,4,4-trichlorobut-2-enoic acid is sourced from PubChem (CID 18362144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).