3-oxobutanoate;prop-2-enoate

C7H8O5-2 — CID 21216987

IUPAC3-oxobutanoate;prop-2-enoate
SMILESC=CC(=O)[O-].CC(=O)CC(=O)[O-]
InChIInChI=1S/C4H6O3.C3H4O2/c1-3(5)2-4(6)7;1-2-3(4)5/h2H2,1H3,(H,6,7);2H,1H2,(H,4,5)/p-2
InChIKeyTYPOKIZTFXSDNV-UHFFFAOYSA-L
MW172.14 g/mol
LogP-2.36
Rot. Bonds3

About 3-oxobutanoate;prop-2-enoate

3-oxobutanoate;prop-2-enoate (PubChem CID 21216987) has the molecular formula C7H8O5-2 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3-oxobutanoate;prop-2-enoate.

Molecular Properties

Compound Name3-oxobutanoate;prop-2-enoate
PubChem CID21216987
Molecular FormulaC7H8O5-2
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name3-oxobutanoate;prop-2-enoate
SMILESC=CC(=O)[O-].CC(=O)CC(=O)[O-]
InChIInChI=1S/C4H6O3.C3H4O2/c1-3(5)2-4(6)7;1-2-3(4)5/h2H2,1H3,(H,6,7);2H,1H2,(H,4,5)/p-2
InChIKeyTYPOKIZTFXSDNV-UHFFFAOYSA-L
XLogP-2.36
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(3-oxobutanoate)
CID 87577047
hexakis(3-oxobutanoate);tungsten
CID 173116333
nickel(2+);3-oxobutanoate
CID 22242614
tris(3-oxobutanoate);vanadium
CID 14671412
pentakis(3-oxobutanoate);pentakis(oxygen(2-));tris(vanadium)
CID 19008568
2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
CID 20976000
bis(3-oxobutanoate);propylaluminum(2+)
CID 175370706
cobalt(3+);3-oxobutanoate;bis(propan-2-olate)
CID 173419525
cobalt(2+);prop-2-enoate
CID 22476955
prop-2-enoate;tin(4+)
CID 22321076
europium(2+);bis(prop-2-enoate)
CID 19816716
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoate;prop-2-enoate?
The IUPAC name of 3-oxobutanoate;prop-2-enoate (CID 21216987) is 3-oxobutanoate;prop-2-enoate.
What is the SMILES notation for 3-oxobutanoate;prop-2-enoate?
The canonical SMILES for 3-oxobutanoate;prop-2-enoate is C=CC(=O)[O-].CC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxobutanoate;prop-2-enoate?
The InChIKey is TYPOKIZTFXSDNV-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O3.C3H4O2/c1-3(5)2-4(6)7;1-2-3(4)5/h2H2,1H3,(H,6,7);2H,1H2,(H,4,5)/p-2.
What are the key properties of 3-oxobutanoate;prop-2-enoate?
3-oxobutanoate;prop-2-enoate has a molecular weight of 172.14 g/mol, XLogP of -2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoate;prop-2-enoate is sourced from PubChem (CID 21216987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).