tert-butyl 2-methylidene-3-oxohexanoate

C11H18O3 — CID 15091156

IUPACtert-butyl 2-methylidene-3-oxohexanoate
SMILESC=C(C(=O)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h2,6-7H2,1,3-5H3
InChIKeyFMONARLRGCYSJB-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl 2-methylidene-3-oxohexanoate

tert-butyl 2-methylidene-3-oxohexanoate (PubChem CID 15091156) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3-oxohexanoate
PubChem CID15091156
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 2-methylidene-3-oxohexanoate
SMILESC=C(C(=O)CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h2,6-7H2,1,3-5H3
InChIKeyFMONARLRGCYSJB-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
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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Related Compounds

Tert-butyl 2-methylidene-3-oxopentanoate
CID 15091155
1-O-tert-butyl 6-O-methyl 2-methylidenehexanedioate
CID 87482208
Tert-butyl 5-oxocyclopentene-1-carboxylate
CID 46192102
1-O-ethyl 3-O-(2-methoxycarbonylhex-1-en-3-yl) propanedioate
CID 10084610
Tert-butyl 5-methyl-2-methylidene-3-oxohexanoate
CID 15091157
Tert-butyl 4-methyl-2-methylidene-3-oxohexanoate
CID 15091160
ethyl (2Z)-2-butanoyl-3-ethoxyprop-2-enoate
CID 2777518
Ethyl 2-butyryl-3-ethoxyacrylate
CID 3359484
Hexanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
CID 5803393
Tert-butyl 4-methyl-3-oxopent-4-enoate
CID 11423975
Di-tert-butyl 2-methyleneadipate
CID 19879341
methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate
CID 42640192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-3-oxohexanoate?
The IUPAC name of tert-butyl 2-methylidene-3-oxohexanoate (CID 15091156) is tert-butyl 2-methylidene-3-oxohexanoate.
What is the SMILES notation for tert-butyl 2-methylidene-3-oxohexanoate?
The canonical SMILES for tert-butyl 2-methylidene-3-oxohexanoate is C=C(C(=O)CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-3-oxohexanoate?
The InChIKey is FMONARLRGCYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h2,6-7H2,1,3-5H3.
What are the key properties of tert-butyl 2-methylidene-3-oxohexanoate?
tert-butyl 2-methylidene-3-oxohexanoate has a molecular weight of 198.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-3-oxohexanoate is sourced from PubChem (CID 15091156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).