2-methylprop-2-enoyl butanoate;zirconium

C8H12O3Zr — CID 87105460

IUPAC2-methylprop-2-enoyl butanoate;zirconium
SMILESC=C(C)C(=O)OC(=O)CCC.[Zr]
InChIInChI=1S/C8H12O3.Zr/c1-4-5-7(9)11-8(10)6(2)3;/h2,4-5H2,1,3H3;
InChIKeyNIMKBRJKDOJTCO-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.43
Rot. Bonds3

About 2-methylprop-2-enoyl butanoate;zirconium

2-methylprop-2-enoyl butanoate;zirconium (PubChem CID 87105460) has the molecular formula C8H12O3Zr and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-methylprop-2-enoyl butanoate;zirconium.

Molecular Properties

Compound Name2-methylprop-2-enoyl butanoate;zirconium
PubChem CID87105460
Molecular FormulaC8H12O3Zr
Molecular Weight247.40 g/mol
Exact Mass245.98
IUPAC Name2-methylprop-2-enoyl butanoate;zirconium
SMILESC=C(C)C(=O)OC(=O)CCC.[Zr]
InChIInChI=1S/C8H12O3.Zr/c1-4-5-7(9)11-8(10)6(2)3;/h2,4-5H2,1,3H3;
InChIKeyNIMKBRJKDOJTCO-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
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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Related Compounds

2-methylprop-2-enoyl butanoate
CID 19018301
2-methylprop-2-enoyl pentanoate;zinc
CID 174879847
butanoyl 2-methylidenebutanoate
CID 170553268
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
2-methylprop-2-enoyl 4-ethoxybutanoate
CID 174272804
dibutanoyl butanedioate
CID 88643975
2-methylprop-2-enoyl 3-oxobutanoate
CID 22608979
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
CID 173079195
CID 173079195
sodium;butanoyl butanoate;hydride
CID 173362700
bis(2-methylprop-2-enoyl) 2-propylbut-2-enedioate
CID 90935294

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl butanoate;zirconium?
The IUPAC name of 2-methylprop-2-enoyl butanoate;zirconium (CID 87105460) is 2-methylprop-2-enoyl butanoate;zirconium.
What is the SMILES notation for 2-methylprop-2-enoyl butanoate;zirconium?
The canonical SMILES for 2-methylprop-2-enoyl butanoate;zirconium is C=C(C)C(=O)OC(=O)CCC.[Zr].
What is the InChIKey of 2-methylprop-2-enoyl butanoate;zirconium?
The InChIKey is NIMKBRJKDOJTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.Zr/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;zirconium?
2-methylprop-2-enoyl butanoate;zirconium has a molecular weight of 247.40 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;zirconium is sourced from PubChem (CID 87105460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).