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

C10H16O3 — CID 10058210

IUPACethyl 4-methyl-2-methylidene-5-oxohexanoate
SMILESC=C(CC(C)C(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h7H,3,5-6H2,1-2,4H3
InChIKeyVMXLBAQDQRRRQZ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

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

ethyl 4-methyl-2-methylidene-5-oxohexanoate (PubChem CID 10058210) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 4-methyl-2-methylidene-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-methylidene-5-oxohexanoate
PubChem CID10058210
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 4-methyl-2-methylidene-5-oxohexanoate
SMILESC=C(CC(C)C(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h7H,3,5-6H2,1-2,4H3
InChIKeyVMXLBAQDQRRRQZ-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
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 ethyl 4-methyl-2-methylidene-5-oxohexanoate?
The IUPAC name of ethyl 4-methyl-2-methylidene-5-oxohexanoate (CID 10058210) is ethyl 4-methyl-2-methylidene-5-oxohexanoate.
What is the SMILES notation for ethyl 4-methyl-2-methylidene-5-oxohexanoate?
The canonical SMILES for ethyl 4-methyl-2-methylidene-5-oxohexanoate is C=C(CC(C)C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-methylidene-5-oxohexanoate?
The InChIKey is VMXLBAQDQRRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h7H,3,5-6H2,1-2,4H3.
What are the key properties of ethyl 4-methyl-2-methylidene-5-oxohexanoate?
ethyl 4-methyl-2-methylidene-5-oxohexanoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-methylidene-5-oxohexanoate is sourced from PubChem (CID 10058210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).