dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate

C12H16O4 — CID 11127934

IUPACdimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O4/c1-6-7-12(8-9(2)3,10(13)15-4)11(14)16-5/h1H,2,7-8H2,3-5H3
InChIKeyKWSKUYPUOGGGBK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.31
Rot. Bonds5

About dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate (PubChem CID 11127934) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate
PubChem CID11127934
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O4/c1-6-7-12(8-9(2)3,10(13)15-4)11(14)16-5/h1H,2,7-8H2,3-5H3
InChIKeyKWSKUYPUOGGGBK-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.31
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-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate (CID 11127934) is dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate is C#CCC(CC(=C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate?
The InChIKey is KWSKUYPUOGGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-7-12(8-9(2)3,10(13)15-4)11(14)16-5/h1H,2,7-8H2,3-5H3.
What are the key properties of dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate has a molecular weight of 224.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylprop-2-enyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11127934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).