tert-butyl 2-methylidene-3-oxopentanoate

C10H16O3 — CID 15091155

IUPACtert-butyl 2-methylidene-3-oxopentanoate
SMILESC=C(C(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-6-8(11)7(2)9(12)13-10(3,4)5/h2,6H2,1,3-5H3
InChIKeyUGOPDEIXJFTMMW-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl 2-methylidene-3-oxopentanoate

tert-butyl 2-methylidene-3-oxopentanoate (PubChem CID 15091155) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3-oxopentanoate
PubChem CID15091155
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametert-butyl 2-methylidene-3-oxopentanoate
SMILESC=C(C(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-6-8(11)7(2)9(12)13-10(3,4)5/h2,6H2,1,3-5H3
InChIKeyUGOPDEIXJFTMMW-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
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 2-methylidene-3-oxopentanoate?
The IUPAC name of tert-butyl 2-methylidene-3-oxopentanoate (CID 15091155) is tert-butyl 2-methylidene-3-oxopentanoate.
What is the SMILES notation for tert-butyl 2-methylidene-3-oxopentanoate?
The canonical SMILES for tert-butyl 2-methylidene-3-oxopentanoate is C=C(C(=O)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-3-oxopentanoate?
The InChIKey is UGOPDEIXJFTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8(11)7(2)9(12)13-10(3,4)5/h2,6H2,1,3-5H3.
What are the key properties of tert-butyl 2-methylidene-3-oxopentanoate?
tert-butyl 2-methylidene-3-oxopentanoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 3 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-oxopentanoate is sourced from PubChem (CID 15091155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).