ethyl 2-methylidene-4-oxohexanoate

C9H14O3 — CID 643179

IUPACethyl 2-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)CC)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-8(10)6-7(3)9(11)12-5-2/h3-6H2,1-2H3
InChIKeyWCVRWXXICYPPTK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-methylidene-4-oxohexanoate

ethyl 2-methylidene-4-oxohexanoate (PubChem CID 643179) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-methylidene-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-oxohexanoate
PubChem CID643179
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)CC)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-8(10)6-7(3)9(11)12-5-2/h3-6H2,1-2H3
InChIKeyWCVRWXXICYPPTK-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
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

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CID 10725353
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Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
Methyl 2-methylidenehexanoate
CID 330536
Methyl 2-methylidene-5-oxohexanoate
CID 12548522
2-Methylene-5-oxo-hexanoic acid ethyl ester
CID 10442117
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Butyl-Menge Butylacrylat
CID 12684707
Ethyl 4-methyl-2-methylidenepent-4-enoate
CID 13706995
2,2,2-Trifluoroethyl 2-methylidenehexanoate
CID 21735073
Ethyl 3-fluoro-2-methylidenehexanoate
CID 139772549
3-Fluoropropyl 2-methylidenehexanoate
CID 175124552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-oxohexanoate?
The IUPAC name of ethyl 2-methylidene-4-oxohexanoate (CID 643179) is ethyl 2-methylidene-4-oxohexanoate.
What is the SMILES notation for ethyl 2-methylidene-4-oxohexanoate?
The canonical SMILES for ethyl 2-methylidene-4-oxohexanoate is C=C(CC(=O)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-oxohexanoate?
The InChIKey is WCVRWXXICYPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(10)6-7(3)9(11)12-5-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-methylidene-4-oxohexanoate?
ethyl 2-methylidene-4-oxohexanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-oxohexanoate is sourced from PubChem (CID 643179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).