2-methylprop-2-enoyl butanoate

C8H12O3 — CID 19018301

IUPAC2-methylprop-2-enoyl butanoate
SMILESC=C(C)C(=O)OC(=O)CCC
InChIInChI=1S/C8H12O3/c1-4-5-7(9)11-8(10)6(2)3/h2,4-5H2,1,3H3
InChIKeyQCIQCZYCMXWCCT-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.43
Rot. Bonds3

About 2-methylprop-2-enoyl butanoate

2-methylprop-2-enoyl butanoate (PubChem CID 19018301) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-methylprop-2-enoyl butanoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl butanoate
PubChem CID19018301
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-methylprop-2-enoyl butanoate
SMILESC=C(C)C(=O)OC(=O)CCC
InChIInChI=1S/C8H12O3/c1-4-5-7(9)11-8(10)6(2)3/h2,4-5H2,1,3H3
InChIKeyQCIQCZYCMXWCCT-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl butanoate?
The IUPAC name of 2-methylprop-2-enoyl butanoate (CID 19018301) is 2-methylprop-2-enoyl butanoate.
What is the SMILES notation for 2-methylprop-2-enoyl butanoate?
The canonical SMILES for 2-methylprop-2-enoyl butanoate is C=C(C)C(=O)OC(=O)CCC.
What is the InChIKey of 2-methylprop-2-enoyl butanoate?
The InChIKey is QCIQCZYCMXWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-5-7(9)11-8(10)6(2)3/h2,4-5H2,1,3H3.
What are the key properties of 2-methylprop-2-enoyl butanoate?
2-methylprop-2-enoyl butanoate has a molecular weight of 156.18 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl butanoate is sourced from PubChem (CID 19018301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).