dimethyl 2-prop-2-enylidenepropanedioate

C8H10O4 — CID 11600742

IUPACdimethyl 2-prop-2-enylidenepropanedioate
SMILESC=CC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4-5H,1H2,2-3H3
InChIKeyZYBRRXVNNHOYNK-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.44
Rot. Bonds3

About dimethyl 2-prop-2-enylidenepropanedioate

dimethyl 2-prop-2-enylidenepropanedioate (PubChem CID 11600742) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is dimethyl 2-prop-2-enylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enylidenepropanedioate
PubChem CID11600742
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namedimethyl 2-prop-2-enylidenepropanedioate
SMILESC=CC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4-5H,1H2,2-3H3
InChIKeyZYBRRXVNNHOYNK-UHFFFAOYSA-N
XLogP0.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-enylidenepropanedioate?
The IUPAC name of dimethyl 2-prop-2-enylidenepropanedioate (CID 11600742) is dimethyl 2-prop-2-enylidenepropanedioate.
What is the SMILES notation for dimethyl 2-prop-2-enylidenepropanedioate?
The canonical SMILES for dimethyl 2-prop-2-enylidenepropanedioate is C=CC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-enylidenepropanedioate?
The InChIKey is ZYBRRXVNNHOYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4-5H,1H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-enylidenepropanedioate?
dimethyl 2-prop-2-enylidenepropanedioate has a molecular weight of 170.16 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enylidenepropanedioate is sourced from PubChem (CID 11600742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).