2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate

C12H18O3 — CID 57079137

IUPAC2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)CC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8(2)10(13)15-11(14)9(3)7-12(4,5)6/h1,3,7H2,2,4-6H3
InChIKeyWWMOOTAIQUOLEG-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.62
Rot. Bonds3

About 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate

2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate (PubChem CID 57079137) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate
PubChem CID57079137
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate
SMILESC=C(C)C(=O)OC(=O)C(=C)CC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8(2)10(13)15-11(14)9(3)7-12(4,5)6/h1,3,7H2,2,4-6H3
InChIKeyWWMOOTAIQUOLEG-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.62
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 4,4-dimethyl-2-methylidenepentanoate?
The IUPAC name of 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate (CID 57079137) is 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate.
What is the SMILES notation for 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate?
The canonical SMILES for 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate is C=C(C)C(=O)OC(=O)C(=C)CC(C)(C)C.
What is the InChIKey of 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate?
The InChIKey is WWMOOTAIQUOLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)10(13)15-11(14)9(3)7-12(4,5)6/h1,3,7H2,2,4-6H3.
What are the key properties of 2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate?
2-methylprop-2-enoyl 4,4-dimethyl-2-methylidenepentanoate has a molecular weight of 210.27 g/mol, XLogP of 2.62, 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 4,4-dimethyl-2-methylidenepentanoate is sourced from PubChem (CID 57079137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).