tert-butyl 4-methyl-2-methylidene-3-oxohexanoate

C12H20O3 — CID 15091160

IUPACtert-butyl 4-methyl-2-methylidene-3-oxohexanoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)C(C)CC
InChIInChI=1S/C12H20O3/c1-7-8(2)10(13)9(3)11(14)15-12(4,5)6/h8H,3,7H2,1-2,4-6H3
InChIKeyZZBCARGDTLLPQN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 4-methyl-2-methylidene-3-oxohexanoate

tert-butyl 4-methyl-2-methylidene-3-oxohexanoate (PubChem CID 15091160) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-methylidene-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-methylidene-3-oxohexanoate
PubChem CID15091160
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 4-methyl-2-methylidene-3-oxohexanoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)C(C)CC
InChIInChI=1S/C12H20O3/c1-7-8(2)10(13)9(3)11(14)15-12(4,5)6/h8H,3,7H2,1-2,4-6H3
InChIKeyZZBCARGDTLLPQN-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-methylidene-3-oxohexanoate?
The IUPAC name of tert-butyl 4-methyl-2-methylidene-3-oxohexanoate (CID 15091160) is tert-butyl 4-methyl-2-methylidene-3-oxohexanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-methylidene-3-oxohexanoate?
The canonical SMILES for tert-butyl 4-methyl-2-methylidene-3-oxohexanoate is C=C(C(=O)OC(C)(C)C)C(=O)C(C)CC.
What is the InChIKey of tert-butyl 4-methyl-2-methylidene-3-oxohexanoate?
The InChIKey is ZZBCARGDTLLPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-8(2)10(13)9(3)11(14)15-12(4,5)6/h8H,3,7H2,1-2,4-6H3.
What are the key properties of tert-butyl 4-methyl-2-methylidene-3-oxohexanoate?
tert-butyl 4-methyl-2-methylidene-3-oxohexanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-methylidene-3-oxohexanoate is sourced from PubChem (CID 15091160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).