2-methylprop-2-enoyl 3-oxobutanoate

C8H10O4 — CID 22608979

IUPAC2-methylprop-2-enoyl 3-oxobutanoate
SMILESC=C(C)C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C8H10O4/c1-5(2)8(11)12-7(10)4-6(3)9/h1,4H2,2-3H3
InChIKeyYWVNJNHDCWMFDF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.61
Rot. Bonds3

About 2-methylprop-2-enoyl 3-oxobutanoate

2-methylprop-2-enoyl 3-oxobutanoate (PubChem CID 22608979) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 3-oxobutanoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 3-oxobutanoate
PubChem CID22608979
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-methylprop-2-enoyl 3-oxobutanoate
SMILESC=C(C)C(=O)OC(=O)CC(C)=O
InChIInChI=1S/C8H10O4/c1-5(2)8(11)12-7(10)4-6(3)9/h1,4H2,2-3H3
InChIKeyYWVNJNHDCWMFDF-UHFFFAOYSA-N
XLogP0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-oxobutanoyl 3-oxobutanoate
CID 18751461
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
2-methylprop-2-enoyl butanoate
CID 19018301
2-methylprop-2-enoyl butanoate;zirconium
CID 87105460
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
2-methylprop-2-enoyl pentanoate;zinc
CID 174879847
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl 3-oxobutanoate?
The IUPAC name of 2-methylprop-2-enoyl 3-oxobutanoate (CID 22608979) is 2-methylprop-2-enoyl 3-oxobutanoate.
What is the SMILES notation for 2-methylprop-2-enoyl 3-oxobutanoate?
The canonical SMILES for 2-methylprop-2-enoyl 3-oxobutanoate is C=C(C)C(=O)OC(=O)CC(C)=O.
What is the InChIKey of 2-methylprop-2-enoyl 3-oxobutanoate?
The InChIKey is YWVNJNHDCWMFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(2)8(11)12-7(10)4-6(3)9/h1,4H2,2-3H3.
What are the key properties of 2-methylprop-2-enoyl 3-oxobutanoate?
2-methylprop-2-enoyl 3-oxobutanoate has a molecular weight of 170.16 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl 3-oxobutanoate is sourced from PubChem (CID 22608979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).