4-oxopent-2-enoic acid;hydrochloride

C5H7ClO3 — CID 174728720

IUPAC4-oxopent-2-enoic acid;hydrochloride
SMILESCC(=O)C=CC(=O)O.Cl
InChIInChI=1S/C5H6O3.ClH/c1-4(6)2-3-5(7)8;/h2-3H,1H3,(H,7,8);1H
InChIKeyDWZQEJPFWUMWNN-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.64
Rot. Bonds2

About 4-oxopent-2-enoic acid;hydrochloride

4-oxopent-2-enoic acid;hydrochloride (PubChem CID 174728720) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 4-oxopent-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name4-oxopent-2-enoic acid;hydrochloride
PubChem CID174728720
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name4-oxopent-2-enoic acid;hydrochloride
SMILESCC(=O)C=CC(=O)O.Cl
InChIInChI=1S/C5H6O3.ClH/c1-4(6)2-3-5(7)8;/h2-3H,1H3,(H,7,8);1H
InChIKeyDWZQEJPFWUMWNN-UHFFFAOYSA-N
XLogP0.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
(E)-hex-3-ene-2,5-dione
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(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
acetic acid;but-2-enedioic acid;formic acid
CID 160941999
heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
CID 174434275
CID 76552400
CID 76552400
(E)-but-2-enedioic acid;iron
CID 5478817
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
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of 4-oxopent-2-enoic acid;hydrochloride?
The IUPAC name of 4-oxopent-2-enoic acid;hydrochloride (CID 174728720) is 4-oxopent-2-enoic acid;hydrochloride.
What is the SMILES notation for 4-oxopent-2-enoic acid;hydrochloride?
The canonical SMILES for 4-oxopent-2-enoic acid;hydrochloride is CC(=O)C=CC(=O)O.Cl.
What is the InChIKey of 4-oxopent-2-enoic acid;hydrochloride?
The InChIKey is DWZQEJPFWUMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3.ClH/c1-4(6)2-3-5(7)8;/h2-3H,1H3,(H,7,8);1H.
What are the key properties of 4-oxopent-2-enoic acid;hydrochloride?
4-oxopent-2-enoic acid;hydrochloride has a molecular weight of 150.56 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopent-2-enoic acid;hydrochloride is sourced from PubChem (CID 174728720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).