dimethyl 2-(2-ethenylbut-3-enyl)propanedioate

C11H16O4 — CID 135044968

IUPACdimethyl 2-(2-ethenylbut-3-enyl)propanedioate
SMILESC=CC(C=C)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-8(6-2)7-9(10(12)14-3)11(13)15-4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyUIDNBRGYCCZCHC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.33
Rot. Bonds6

About dimethyl 2-(2-ethenylbut-3-enyl)propanedioate

dimethyl 2-(2-ethenylbut-3-enyl)propanedioate (PubChem CID 135044968) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-(2-ethenylbut-3-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-ethenylbut-3-enyl)propanedioate
PubChem CID135044968
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-(2-ethenylbut-3-enyl)propanedioate
SMILESC=CC(C=C)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-8(6-2)7-9(10(12)14-3)11(13)15-4/h5-6,8-9H,1-2,7H2,3-4H3
InChIKeyUIDNBRGYCCZCHC-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-ethenylbut-3-enyl)propanedioate?
The IUPAC name of dimethyl 2-(2-ethenylbut-3-enyl)propanedioate (CID 135044968) is dimethyl 2-(2-ethenylbut-3-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-ethenylbut-3-enyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-ethenylbut-3-enyl)propanedioate is C=CC(C=C)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-ethenylbut-3-enyl)propanedioate?
The InChIKey is UIDNBRGYCCZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-8(6-2)7-9(10(12)14-3)11(13)15-4/h5-6,8-9H,1-2,7H2,3-4H3.
What are the key properties of dimethyl 2-(2-ethenylbut-3-enyl)propanedioate?
dimethyl 2-(2-ethenylbut-3-enyl)propanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-ethenylbut-3-enyl)propanedioate is sourced from PubChem (CID 135044968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).