2-methylprop-2-enoyl 2,2,3-trimethylbutanoate

C11H18O3 — CID 101145918

IUPAC2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
SMILESC=C(C)C(=O)OC(=O)C(C)(C)C(C)C
InChIInChI=1S/C11H18O3/c1-7(2)9(12)14-10(13)11(5,6)8(3)4/h8H,1H2,2-6H3
InChIKeyKMFRREXPCRAFOU-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.31
Rot. Bonds3

About 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate

2-methylprop-2-enoyl 2,2,3-trimethylbutanoate (PubChem CID 101145918) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
PubChem CID101145918
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-methylprop-2-enoyl 2,2,3-trimethylbutanoate
SMILESC=C(C)C(=O)OC(=O)C(C)(C)C(C)C
InChIInChI=1S/C11H18O3/c1-7(2)9(12)14-10(13)11(5,6)8(3)4/h8H,1H2,2-6H3
InChIKeyKMFRREXPCRAFOU-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.31
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 2,2,3-trimethylbutanoate?
The IUPAC name of 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate (CID 101145918) is 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate.
What is the SMILES notation for 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate?
The canonical SMILES for 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate is C=C(C)C(=O)OC(=O)C(C)(C)C(C)C.
What is the InChIKey of 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate?
The InChIKey is KMFRREXPCRAFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)9(12)14-10(13)11(5,6)8(3)4/h8H,1H2,2-6H3.
What are the key properties of 2-methylprop-2-enoyl 2,2,3-trimethylbutanoate?
2-methylprop-2-enoyl 2,2,3-trimethylbutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.31, 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 2,2,3-trimethylbutanoate is sourced from PubChem (CID 101145918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).