methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate

C9H14O4 — CID 46894613

IUPACmethyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate
SMILESCCO/C=C(\CC)C(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-7(6-13-5-2)8(10)9(11)12-3/h6H,4-5H2,1-3H3/b7-6+
InChIKeyRCYSXCWNEFNMRN-VOTSOKGWSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate

methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate (PubChem CID 46894613) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate
PubChem CID46894613
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate
SMILESCCO/C=C(\CC)C(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-7(6-13-5-2)8(10)9(11)12-3/h6H,4-5H2,1-3H3/b7-6+
InChIKeyRCYSXCWNEFNMRN-VOTSOKGWSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3E)-3-(ethoxymethylidene)-2,4-dioxopentanoate
CID 12312051
(E)-Ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
CID 57345892
Ethyl 4,5-dihydrofuran-3-yl(oxo)acetate
CID 11571862
ethyl (Z)-4-ethoxy-3-methyl-2-oxobut-3-enoate
CID 97041867
ethyl (3Z)-3-(ethoxymethylidene)-2,4-dioxopentanoate
CID 134895554
Butyl 3-methyl-2-oxobut-3-enoate
CID 164672373
Methyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
CID 46894612
4-Ethylfuran-3-one
CID 13759282
4-Methylfuran-2,3-dione
CID 18185992
Ethyl 3-ethyl-2-oxo-3-butenoate
CID 21529899
Ethyl 4-ethoxy-3-methyl-2-oxo-but-3-enoate
CID 70700229
Pentanoic acid, 3-(ethoxymethylene)-2,4-dioxo-, ethyl ester
CID 71444158

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate?
The IUPAC name of methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate (CID 46894613) is methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate.
What is the SMILES notation for methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate?
The canonical SMILES for methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate is CCO/C=C(\CC)C(=O)C(=O)OC.
What is the InChIKey of methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate?
The InChIKey is RCYSXCWNEFNMRN-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(6-13-5-2)8(10)9(11)12-3/h6H,4-5H2,1-3H3/b7-6+.
What are the key properties of methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate?
methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate is sourced from PubChem (CID 46894613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).