methyl 2-(ethoxymethylidene)-3-oxobutanoate

C8H12O4 — CID 54517351

IUPACmethyl 2-(ethoxymethylidene)-3-oxobutanoate
SMILESCCOC=C(C(C)=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-12-5-7(6(2)9)8(10)11-3/h5H,4H2,1-3H3
InChIKeyYNIBFTZCNSFNRK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About methyl 2-(ethoxymethylidene)-3-oxobutanoate

methyl 2-(ethoxymethylidene)-3-oxobutanoate (PubChem CID 54517351) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-(ethoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(ethoxymethylidene)-3-oxobutanoate
PubChem CID54517351
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-(ethoxymethylidene)-3-oxobutanoate
SMILESCCOC=C(C(C)=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-12-5-7(6(2)9)8(10)11-3/h5H,4H2,1-3H3
InChIKeyYNIBFTZCNSFNRK-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
CID 5243970
dimethyl 2-(hydroxymethoxymethylidene)propanedioate
CID 153407032
methyl (E)-2-acetylhex-2-enoate
CID 12838651
ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
3-(ethoxymethylidene)-2,4-dimethylpenta-1,4-diene
CID 90777101
1-ethoxy-2-methylprop-1-ene;1-methoxy-2-methylprop-1-ene
CID 87702218
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethoxymethylidene)-3-oxobutanoate?
The IUPAC name of methyl 2-(ethoxymethylidene)-3-oxobutanoate (CID 54517351) is methyl 2-(ethoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(ethoxymethylidene)-3-oxobutanoate?
The canonical SMILES for methyl 2-(ethoxymethylidene)-3-oxobutanoate is CCOC=C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-(ethoxymethylidene)-3-oxobutanoate?
The InChIKey is YNIBFTZCNSFNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-12-5-7(6(2)9)8(10)11-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(ethoxymethylidene)-3-oxobutanoate?
methyl 2-(ethoxymethylidene)-3-oxobutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 54517351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).