pent-2-yneperoxoic acid

C5H6O3 — CID 87457535

IUPACpent-2-yneperoxoic acid
SMILESCCC#CC(=O)OO
InChIInChI=1S/C5H6O3/c1-2-3-4-5(6)8-7/h7H,2H2,1H3
InChIKeyXCXFTIQHJFNPFK-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.42
Rot. Bonds

About pent-2-yneperoxoic acid

pent-2-yneperoxoic acid (PubChem CID 87457535) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is pent-2-yneperoxoic acid.

Molecular Properties

Compound Namepent-2-yneperoxoic acid
PubChem CID87457535
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Namepent-2-yneperoxoic acid
SMILESCCC#CC(=O)OO
InChIInChI=1S/C5H6O3/c1-2-3-4-5(6)8-7/h7H,2H2,1H3
InChIKeyXCXFTIQHJFNPFK-UHFFFAOYSA-N
XLogP0.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze pent-2-yneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxohex-3-ynylcarbamic acid
CID 87589537
2,5-dimethylnona-2,4-dien-6-yne
CID 123286787
(2E)-2-ethylidenehex-3-ynal
CID 57417965
pent-2-ynyl acetate
CID 11062392
dimethyl nona-2,7-diynedioate
CID 11858703
nona-2,4,6-triynamide
CID 46878538
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
bis(hex-3-ynyl) oxalate
CID 175024921
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
1-hydroxypent-2-ynyl 2-methylpropanoate
CID 151079587
1-(2,4,6-trimethylphenyl)pent-2-yn-1-one
CID 159277248

Frequently Asked Questions

What is the IUPAC name of pent-2-yneperoxoic acid?
The IUPAC name of pent-2-yneperoxoic acid (CID 87457535) is pent-2-yneperoxoic acid.
What is the SMILES notation for pent-2-yneperoxoic acid?
The canonical SMILES for pent-2-yneperoxoic acid is CCC#CC(=O)OO.
What is the InChIKey of pent-2-yneperoxoic acid?
The InChIKey is XCXFTIQHJFNPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-3-4-5(6)8-7/h7H,2H2,1H3.
What are the key properties of pent-2-yneperoxoic acid?
pent-2-yneperoxoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-yneperoxoic acid is sourced from PubChem (CID 87457535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).