dimethyl 2-ethylidenepropanedioate

C7H10O4 — CID 581096

IUPACdimethyl 2-ethylidenepropanedioate
SMILESCC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H10O4/c1-4-5(6(8)10-2)7(9)11-3/h4H,1-3H3
InChIKeyFRCFZWCJSXQAMQ-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.28
Rot. Bonds2

About dimethyl 2-ethylidenepropanedioate

dimethyl 2-ethylidenepropanedioate (PubChem CID 581096) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is dimethyl 2-ethylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-ethylidenepropanedioate
PubChem CID581096
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namedimethyl 2-ethylidenepropanedioate
SMILESCC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H10O4/c1-4-5(6(8)10-2)7(9)11-3/h4H,1-3H3
InChIKeyFRCFZWCJSXQAMQ-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethylidenepropanedioate?
The IUPAC name of dimethyl 2-ethylidenepropanedioate (CID 581096) is dimethyl 2-ethylidenepropanedioate.
What is the SMILES notation for dimethyl 2-ethylidenepropanedioate?
The canonical SMILES for dimethyl 2-ethylidenepropanedioate is CC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethylidenepropanedioate?
The InChIKey is FRCFZWCJSXQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-5(6(8)10-2)7(9)11-3/h4H,1-3H3.
What are the key properties of dimethyl 2-ethylidenepropanedioate?
dimethyl 2-ethylidenepropanedioate has a molecular weight of 158.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethylidenepropanedioate is sourced from PubChem (CID 581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).