3-oxo-3-pent-2-ynoxypropanoic acid

C8H10O4 — CID 139797532

IUPAC3-oxo-3-pent-2-ynoxypropanoic acid
SMILESCCC#CCOC(=O)CC(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-5-12-8(11)6-7(9)10/h2,5-6H2,1H3,(H,9,10)
InChIKeyPEHCGEUKKOEEAJ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds3

About 3-oxo-3-pent-2-ynoxypropanoic acid

3-oxo-3-pent-2-ynoxypropanoic acid (PubChem CID 139797532) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-oxo-3-pent-2-ynoxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-pent-2-ynoxypropanoic acid
PubChem CID139797532
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-oxo-3-pent-2-ynoxypropanoic acid
SMILESCCC#CCOC(=O)CC(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-4-5-12-8(11)6-7(9)10/h2,5-6H2,1H3,(H,9,10)
InChIKeyPEHCGEUKKOEEAJ-UHFFFAOYSA-N
XLogP0.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pent-2-ynyl acetate
CID 11062392
3-(cyanomethoxy)-3-oxopropanoic acid
CID 87479767
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
3-butoxy-3-oxopropanoic acid
CID 21201188
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
oct-2-ynyl 3-oxobutanoate
CID 10330750
but-2-ynyl 3-oxobutanoate
CID 10241009
3-hydroxyprop-2-ynyl 3-oxobutanoate
CID 88827468
3-oxo-3-(propylperoxymethoxy)propanoic acid
CID 20747704
but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol
CID 159999882

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-pent-2-ynoxypropanoic acid?
The IUPAC name of 3-oxo-3-pent-2-ynoxypropanoic acid (CID 139797532) is 3-oxo-3-pent-2-ynoxypropanoic acid.
What is the SMILES notation for 3-oxo-3-pent-2-ynoxypropanoic acid?
The canonical SMILES for 3-oxo-3-pent-2-ynoxypropanoic acid is CCC#CCOC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-pent-2-ynoxypropanoic acid?
The InChIKey is PEHCGEUKKOEEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-3-4-5-12-8(11)6-7(9)10/h2,5-6H2,1H3,(H,9,10).
What are the key properties of 3-oxo-3-pent-2-ynoxypropanoic acid?
3-oxo-3-pent-2-ynoxypropanoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-pent-2-ynoxypropanoic acid is sourced from PubChem (CID 139797532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).