pent-2-en-4-ynoic acid

C5H4O2 — CID 54170005

IUPACpent-2-en-4-ynoic acid
SMILESC#CC=CC(=O)O
InChIInChI=1S/C5H4O2/c1-2-3-4-5(6)7/h1,3-4H,(H,6,7)
InChIKeyOUIPBCNSMSGISS-UHFFFAOYSA-N
MW96.08 g/mol
LogP0.26
Rot. Bonds1

About pent-2-en-4-ynoic acid

pent-2-en-4-ynoic acid (PubChem CID 54170005) has the molecular formula C5H4O2 and a molecular weight of 96.08 g/mol. Its IUPAC name is pent-2-en-4-ynoic acid.

Molecular Properties

Compound Namepent-2-en-4-ynoic acid
PubChem CID54170005
Molecular FormulaC5H4O2
Molecular Weight96.08 g/mol
Exact Mass96.02
IUPAC Namepent-2-en-4-ynoic acid
SMILESC#CC=CC(=O)O
InChIInChI=1S/C5H4O2/c1-2-3-4-5(6)7/h1,3-4H,(H,6,7)
InChIKeyOUIPBCNSMSGISS-UHFFFAOYSA-N
XLogP0.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.08
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
azane;bis((E)-but-2-enedioic acid)
CID 87996706
but-2-enedioic acid;dihydrate
CID 76541248
(Z)-but-2-enedioic acid;gold
CID 174837134
(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 pent-2-en-4-ynoic acid?
The IUPAC name of pent-2-en-4-ynoic acid (CID 54170005) is pent-2-en-4-ynoic acid.
What is the SMILES notation for pent-2-en-4-ynoic acid?
The canonical SMILES for pent-2-en-4-ynoic acid is C#CC=CC(=O)O.
What is the InChIKey of pent-2-en-4-ynoic acid?
The InChIKey is OUIPBCNSMSGISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2/c1-2-3-4-5(6)7/h1,3-4H,(H,6,7).
What are the key properties of pent-2-en-4-ynoic acid?
pent-2-en-4-ynoic acid has a molecular weight of 96.08 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-en-4-ynoic acid is sourced from PubChem (CID 54170005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).