(2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid

C5H4Cl2O3 — CID 20537323

IUPAC(2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid
SMILESO=C(O)/C=C/C(O)=C(Cl)Cl
InChIInChI=1S/C5H4Cl2O3/c6-5(7)3(8)1-2-4(9)10/h1-2,8H,(H,9,10)/b2-1+
InChIKeyGGQWFHBYMPDNHH-OWOJBTEDSA-N
MW182.99 g/mol
LogP1.83
Rot. Bonds2

About (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid

(2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid (PubChem CID 20537323) has the molecular formula C5H4Cl2O3 and a molecular weight of 182.99 g/mol. Its IUPAC name is (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid
PubChem CID20537323
Molecular FormulaC5H4Cl2O3
Molecular Weight182.99 g/mol
Exact Mass181.95
IUPAC Name(2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid
SMILESO=C(O)/C=C/C(O)=C(Cl)Cl
InChIInChI=1S/C5H4Cl2O3/c6-5(7)3(8)1-2-4(9)10/h1-2,8H,(H,9,10)/b2-1+
InChIKeyGGQWFHBYMPDNHH-OWOJBTEDSA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-2-chloro-3-hydroxyhexa-2,4-dienedioic acid
CID 126961002
(E)-but-2-enedioic acid;molecular chlorine
CID 170566018
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022
(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
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid?
The IUPAC name of (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid (CID 20537323) is (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid.
What is the SMILES notation for (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid?
The canonical SMILES for (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid is O=C(O)/C=C/C(O)=C(Cl)Cl.
What is the InChIKey of (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid?
The InChIKey is GGQWFHBYMPDNHH-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H4Cl2O3/c6-5(7)3(8)1-2-4(9)10/h1-2,8H,(H,9,10)/b2-1+.
What are the key properties of (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid?
(2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid has a molecular weight of 182.99 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-dichloro-4-hydroxypenta-2,4-dienoic acid is sourced from PubChem (CID 20537323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).