(E)-4,4,5,5,5-pentachloropent-2-enoic acid

C5H3Cl5O2 — CID 119096633

IUPAC(E)-4,4,5,5,5-pentachloropent-2-enoic acid
SMILESO=C(O)/C=C/C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl5O2/c6-4(7,5(8,9)10)2-1-3(11)12/h1-2H,(H,11,12)/b2-1+
InChIKeyIDAITSNSAVAVAH-OWOJBTEDSA-N
MW272.34 g/mol
LogP3.17
Rot. Bonds2

About (E)-4,4,5,5,5-pentachloropent-2-enoic acid

(E)-4,4,5,5,5-pentachloropent-2-enoic acid (PubChem CID 119096633) has the molecular formula C5H3Cl5O2 and a molecular weight of 272.34 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentachloropent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentachloropent-2-enoic acid
PubChem CID119096633
Molecular FormulaC5H3Cl5O2
Molecular Weight272.34 g/mol
Exact Mass269.86
IUPAC Name(E)-4,4,5,5,5-pentachloropent-2-enoic acid
SMILESO=C(O)/C=C/C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl5O2/c6-4(7,5(8,9)10)2-1-3(11)12/h1-2H,(H,11,12)/b2-1+
InChIKeyIDAITSNSAVAVAH-OWOJBTEDSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.17
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

(E)-but-2-enedioic acid;molecular chlorine
CID 170566018
(E)-4-amino-4-methylpent-2-enoic acid
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CID 11002022
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,5-pentachloropent-2-enoic acid?
The IUPAC name of (E)-4,4,5,5,5-pentachloropent-2-enoic acid (CID 119096633) is (E)-4,4,5,5,5-pentachloropent-2-enoic acid.
What is the SMILES notation for (E)-4,4,5,5,5-pentachloropent-2-enoic acid?
The canonical SMILES for (E)-4,4,5,5,5-pentachloropent-2-enoic acid is O=C(O)/C=C/C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-4,4,5,5,5-pentachloropent-2-enoic acid?
The InChIKey is IDAITSNSAVAVAH-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H3Cl5O2/c6-4(7,5(8,9)10)2-1-3(11)12/h1-2H,(H,11,12)/b2-1+.
What are the key properties of (E)-4,4,5,5,5-pentachloropent-2-enoic acid?
(E)-4,4,5,5,5-pentachloropent-2-enoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,5-pentachloropent-2-enoic acid is sourced from PubChem (CID 119096633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).