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2-(1-Ethyl-propylidene)-malonic acid dimethyl ester

HCID 85648770
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCC(CC)=C(C(=O)OC)C(=O)OC
InChIKey
MNQWQQUJQOLDLW-UHFFFAOYSA-N
Molecular formula
C10H16O4
Average molar mass
200.23 g/mol

Names & identifiers

Preferred name
2-(1-Ethyl-propylidene)-malonic acid dimethyl ester
IUPAC
dimethyl 2-pentan-3-ylidenepropanedioate

Names & synonyms

142438-74-2SCHEMBL2152197MNQWQQUJQOLDLW-UHFFFAOYSA-NDB-1143342-(1-ethyl-propylidene)-malonic acid dimethyl ester

Database identifiers

PubChem CID
85648770

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
14
Formal charge
0
Complexity
229

Related reactions

6 records
New reaction record
HRID 119323 reaction equation
HRID 119323As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 809283 reaction equation
HRID 809283As reactantTest data from https://doi.org/10.1039/C8SC04228D
HRID 1558192 reaction equation
HRID 1558192As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 1806936 reaction equation
HRID 1806936As productuspto-grants-2013_01
HRID 1806937 reaction equation
HRID 1806937As reactantuspto-grants-2013_01
HRID 1806945 reaction equation
HRID 1806945As reactantuspto-grants-2013_01

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes