ethene;3-oxobutanoic acid

C10H18O3 — CID 160700842

IUPACethene;3-oxobutanoic acid
SMILESC=C.C=C.C=C.CC(=O)CC(=O)O
InChIInChI=1S/C4H6O3.3C2H4/c1-3(5)2-4(6)7;3*1-2/h2H2,1H3,(H,6,7);3*1-2H2
InChIKeyRQPAOXOCIWDEOD-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.46
Rot. Bonds2

About ethene;3-oxobutanoic acid

ethene;3-oxobutanoic acid (PubChem CID 160700842) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethene;3-oxobutanoic acid.

Molecular Properties

Compound Nameethene;3-oxobutanoic acid
PubChem CID160700842
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethene;3-oxobutanoic acid
SMILESC=C.C=C.C=C.CC(=O)CC(=O)O
InChIInChI=1S/C4H6O3.3C2H4/c1-3(5)2-4(6)7;3*1-2/h2H2,1H3,(H,6,7);3*1-2H2
InChIKeyRQPAOXOCIWDEOD-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
ethenol;3-oxobutanoic acid
CID 87303365
3-oxobutanoic acid;sulfurous acid
CID 88749298
3-oxobutanoic acid;propane;zirconium
CID 175002834
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
iron;2-methylpropane;3-oxobutanoic acid
CID 161333798
calcium;3-oxobutanoic acid;carbonate
CID 175960465
chloroethane;3-oxobutanoic acid
CID 174461948
3-oxobutanoic acid;2-sulfanylprop-2-enoic acid
CID 160906075
2-methylidenepropane-1,3-diol;bis(3-oxobutanoic acid)
CID 88790275
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831

Frequently Asked Questions

What is the IUPAC name of ethene;3-oxobutanoic acid?
The IUPAC name of ethene;3-oxobutanoic acid (CID 160700842) is ethene;3-oxobutanoic acid.
What is the SMILES notation for ethene;3-oxobutanoic acid?
The canonical SMILES for ethene;3-oxobutanoic acid is C=C.C=C.C=C.CC(=O)CC(=O)O.
What is the InChIKey of ethene;3-oxobutanoic acid?
The InChIKey is RQPAOXOCIWDEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.3C2H4/c1-3(5)2-4(6)7;3*1-2/h2H2,1H3,(H,6,7);3*1-2H2.
What are the key properties of ethene;3-oxobutanoic acid?
ethene;3-oxobutanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-oxobutanoic acid is sourced from PubChem (CID 160700842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).