3-hydroxyprop-2-ynyl 3-oxobutanoate

C7H8O4 — CID 88827468

IUPAC3-hydroxyprop-2-ynyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC#CO
InChIInChI=1S/C7H8O4/c1-6(9)5-7(10)11-4-2-3-8/h8H,4-5H2,1H3
InChIKeyQNBNNRWKLUENHU-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.16
Rot. Bonds3

About 3-hydroxyprop-2-ynyl 3-oxobutanoate

3-hydroxyprop-2-ynyl 3-oxobutanoate (PubChem CID 88827468) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-hydroxyprop-2-ynyl 3-oxobutanoate.

Molecular Properties

Compound Name3-hydroxyprop-2-ynyl 3-oxobutanoate
PubChem CID88827468
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-hydroxyprop-2-ynyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC#CO
InChIInChI=1S/C7H8O4/c1-6(9)5-7(10)11-4-2-3-8/h8H,4-5H2,1H3
InChIKeyQNBNNRWKLUENHU-UHFFFAOYSA-N
XLogP-0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

but-2-ynyl 3-oxobutanoate
CID 10241009
oct-2-ynyl 3-oxobutanoate
CID 10330750
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
methane;methoxymethyl 3-oxobutanoate
CID 158766940
methylaminomethyl 3-oxobutanoate
CID 59862131
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyprop-2-ynyl 3-oxobutanoate?
The IUPAC name of 3-hydroxyprop-2-ynyl 3-oxobutanoate (CID 88827468) is 3-hydroxyprop-2-ynyl 3-oxobutanoate.
What is the SMILES notation for 3-hydroxyprop-2-ynyl 3-oxobutanoate?
The canonical SMILES for 3-hydroxyprop-2-ynyl 3-oxobutanoate is CC(=O)CC(=O)OCC#CO.
What is the InChIKey of 3-hydroxyprop-2-ynyl 3-oxobutanoate?
The InChIKey is QNBNNRWKLUENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-6(9)5-7(10)11-4-2-3-8/h8H,4-5H2,1H3.
What are the key properties of 3-hydroxyprop-2-ynyl 3-oxobutanoate?
3-hydroxyprop-2-ynyl 3-oxobutanoate has a molecular weight of 156.14 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyprop-2-ynyl 3-oxobutanoate is sourced from PubChem (CID 88827468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).