diethyl 2-(methoxymethylidene)propanedioate

C9H14O5 — CID 3016162

IUPACdiethyl 2-(methoxymethylidene)propanedioate
SMILESCCOC(=O)C(=COC)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-4-13-8(10)7(6-12-3)9(11)14-5-2/h6H,4-5H2,1-3H3
InChIKeyLQAWZEZWVLAIHL-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.64
Rot. Bonds5

About diethyl 2-(methoxymethylidene)propanedioate

diethyl 2-(methoxymethylidene)propanedioate (PubChem CID 3016162) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is diethyl 2-(methoxymethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(methoxymethylidene)propanedioate
PubChem CID3016162
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namediethyl 2-(methoxymethylidene)propanedioate
SMILESCCOC(=O)C(=COC)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-4-13-8(10)7(6-12-3)9(11)14-5-2/h6H,4-5H2,1-3H3
InChIKeyLQAWZEZWVLAIHL-UHFFFAOYSA-N
XLogP0.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 163212946
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
methyl 2-ethoxy-3-methoxyprop-2-enoate
CID 174521396
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid
CID 173010127

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(methoxymethylidene)propanedioate?
The IUPAC name of diethyl 2-(methoxymethylidene)propanedioate (CID 3016162) is diethyl 2-(methoxymethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(methoxymethylidene)propanedioate?
The canonical SMILES for diethyl 2-(methoxymethylidene)propanedioate is CCOC(=O)C(=COC)C(=O)OCC.
What is the InChIKey of diethyl 2-(methoxymethylidene)propanedioate?
The InChIKey is LQAWZEZWVLAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-13-8(10)7(6-12-3)9(11)14-5-2/h6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(methoxymethylidene)propanedioate?
diethyl 2-(methoxymethylidene)propanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(methoxymethylidene)propanedioate is sourced from PubChem (CID 3016162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).