ethyl 2-methyl-5-methylidene-8-oxooctanoate

C12H20O3 — CID 89382861

IUPACethyl 2-methyl-5-methylidene-8-oxooctanoate
SMILESC=C(CCC=O)CCC(C)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-15-12(14)11(3)8-7-10(2)6-5-9-13/h9,11H,2,4-8H2,1,3H3
InChIKeyLTPBTLYJCWMRTM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds8

About ethyl 2-methyl-5-methylidene-8-oxooctanoate

ethyl 2-methyl-5-methylidene-8-oxooctanoate (PubChem CID 89382861) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-methyl-5-methylidene-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-methyl-5-methylidene-8-oxooctanoate
PubChem CID89382861
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-methyl-5-methylidene-8-oxooctanoate
SMILESC=C(CCC=O)CCC(C)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-15-12(14)11(3)8-7-10(2)6-5-9-13/h9,11H,2,4-8H2,1,3H3
InChIKeyLTPBTLYJCWMRTM-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-methylidene-8-oxooctanoate?
The IUPAC name of ethyl 2-methyl-5-methylidene-8-oxooctanoate (CID 89382861) is ethyl 2-methyl-5-methylidene-8-oxooctanoate.
What is the SMILES notation for ethyl 2-methyl-5-methylidene-8-oxooctanoate?
The canonical SMILES for ethyl 2-methyl-5-methylidene-8-oxooctanoate is C=C(CCC=O)CCC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-5-methylidene-8-oxooctanoate?
The InChIKey is LTPBTLYJCWMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-12(14)11(3)8-7-10(2)6-5-9-13/h9,11H,2,4-8H2,1,3H3.
What are the key properties of ethyl 2-methyl-5-methylidene-8-oxooctanoate?
ethyl 2-methyl-5-methylidene-8-oxooctanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-methylidene-8-oxooctanoate is sourced from PubChem (CID 89382861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).