methyl 4-methyl-2-methylidene-5-oxohexanoate

C9H14O3 — CID 54762674

IUPACmethyl 4-methyl-2-methylidene-5-oxohexanoate
SMILESC=C(CC(C)C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-6(8(3)10)5-7(2)9(11)12-4/h6H,2,5H2,1,3-4H3
InChIKeyOMAIUTYKRNFVDL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds4

About methyl 4-methyl-2-methylidene-5-oxohexanoate

methyl 4-methyl-2-methylidene-5-oxohexanoate (PubChem CID 54762674) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 4-methyl-2-methylidene-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-methylidene-5-oxohexanoate
PubChem CID54762674
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 4-methyl-2-methylidene-5-oxohexanoate
SMILESC=C(CC(C)C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-6(8(3)10)5-7(2)9(11)12-4/h6H,2,5H2,1,3-4H3
InChIKeyOMAIUTYKRNFVDL-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-methylidene-5-oxohexanoate?
The IUPAC name of methyl 4-methyl-2-methylidene-5-oxohexanoate (CID 54762674) is methyl 4-methyl-2-methylidene-5-oxohexanoate.
What is the SMILES notation for methyl 4-methyl-2-methylidene-5-oxohexanoate?
The canonical SMILES for methyl 4-methyl-2-methylidene-5-oxohexanoate is C=C(CC(C)C(C)=O)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-methylidene-5-oxohexanoate?
The InChIKey is OMAIUTYKRNFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(8(3)10)5-7(2)9(11)12-4/h6H,2,5H2,1,3-4H3.
What are the key properties of methyl 4-methyl-2-methylidene-5-oxohexanoate?
methyl 4-methyl-2-methylidene-5-oxohexanoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-methylidene-5-oxohexanoate is sourced from PubChem (CID 54762674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).