dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate

C11H14O4 — CID 10878413

IUPACdimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H14O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h1,6H,2,7-8H2,3-4H3
InChIKeyXTVIVNIMXZJYNQ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.92
Rot. Bonds5

About dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate

dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate (PubChem CID 10878413) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate
PubChem CID10878413
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H14O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h1,6H,2,7-8H2,3-4H3
InChIKeyXTVIVNIMXZJYNQ-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate (CID 10878413) is dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate is C#CCC(CC=C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate?
The InChIKey is XTVIVNIMXZJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h1,6H,2,7-8H2,3-4H3.
What are the key properties of dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate?
dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate has a molecular weight of 210.23 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 10878413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).