ethyl 2-methylidene-6-oxononanoate

C12H20O3 — CID 138965939

IUPACethyl 2-methylidene-6-oxononanoate
SMILESC=C(CCCC(=O)CCC)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-7-11(13)9-6-8-10(3)12(14)15-5-2/h3-9H2,1-2H3
InChIKeyVMGMDLHOIXOBBG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds8

About ethyl 2-methylidene-6-oxononanoate

ethyl 2-methylidene-6-oxononanoate (PubChem CID 138965939) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-methylidene-6-oxononanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-6-oxononanoate
PubChem CID138965939
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-methylidene-6-oxononanoate
SMILESC=C(CCCC(=O)CCC)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-4-7-11(13)9-6-8-10(3)12(14)15-5-2/h3-9H2,1-2H3
InChIKeyVMGMDLHOIXOBBG-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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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Related Compounds

5-Butyl-3-methylideneoxolan-2-one
CID 10820778
3-Methylidene-5-tridecyloxolan-2-one
CID 118708706
2(3H)-Furanone, dihydro-3-methylene-5-pentyl-
CID 10583238
3-Methylidene-5-undecyloxolan-2-one
CID 44265392
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
9-(Methoxycarbonyl)-9-decenoic acid
CID 23757109
Methyl 10-methylene-9-oxooctadecanoate
CID 14582211
Methyl 9-methylene-8-oxoheptadecanoate
CID 14582212
2(3H)-Furanone, dihydro-3-methylene-5-propyl-
CID 10773065
2(3H)-Furanone, 5-hexyldihydro-3-methylene-
CID 10856134
Ethyl 2-(cyclohexylmethyl)acrylate
CID 11745574
Methyl 2-methylidenedecanoate
CID 12555036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-6-oxononanoate?
The IUPAC name of ethyl 2-methylidene-6-oxononanoate (CID 138965939) is ethyl 2-methylidene-6-oxononanoate.
What is the SMILES notation for ethyl 2-methylidene-6-oxononanoate?
The canonical SMILES for ethyl 2-methylidene-6-oxononanoate is C=C(CCCC(=O)CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-6-oxononanoate?
The InChIKey is VMGMDLHOIXOBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-7-11(13)9-6-8-10(3)12(14)15-5-2/h3-9H2,1-2H3.
What are the key properties of ethyl 2-methylidene-6-oxononanoate?
ethyl 2-methylidene-6-oxononanoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-6-oxononanoate is sourced from PubChem (CID 138965939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).