ethyl 2-(methoxymethylidene)butanoate

C8H14O3 — CID 71389545

IUPACethyl 2-(methoxymethylidene)butanoate
SMILESCCOC(=O)C(=COC)CC
InChIInChI=1S/C8H14O3/c1-4-7(6-10-3)8(9)11-5-2/h6H,4-5H2,1-3H3
InChIKeyLVEHBHYDENJNPP-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.49
Rot. Bonds4

About ethyl 2-(methoxymethylidene)butanoate

ethyl 2-(methoxymethylidene)butanoate (PubChem CID 71389545) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 2-(methoxymethylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-(methoxymethylidene)butanoate
PubChem CID71389545
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 2-(methoxymethylidene)butanoate
SMILESCCOC(=O)C(=COC)CC
InChIInChI=1S/C8H14O3/c1-4-7(6-10-3)8(9)11-5-2/h6H,4-5H2,1-3H3
InChIKeyLVEHBHYDENJNPP-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
methyl 2-(methoxymethylidene)butaneperoxoate
CID 174786401
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
ethyl 2-ethyl-5-oxohex-2-enoate
CID 71391359
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
methyl 2-ethoxy-3-methoxyprop-2-enoate
CID 174521396
propyl (E)-3-methoxy-2-(propoxymethyl)prop-2-enoate
CID 121222895
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 163212946
ethyl (2Z,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 58644957

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxymethylidene)butanoate?
The IUPAC name of ethyl 2-(methoxymethylidene)butanoate (CID 71389545) is ethyl 2-(methoxymethylidene)butanoate.
What is the SMILES notation for ethyl 2-(methoxymethylidene)butanoate?
The canonical SMILES for ethyl 2-(methoxymethylidene)butanoate is CCOC(=O)C(=COC)CC.
What is the InChIKey of ethyl 2-(methoxymethylidene)butanoate?
The InChIKey is LVEHBHYDENJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(6-10-3)8(9)11-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(methoxymethylidene)butanoate?
ethyl 2-(methoxymethylidene)butanoate has a molecular weight of 158.20 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethylidene)butanoate is sourced from PubChem (CID 71389545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).