dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate

C12H16O5 — CID 24809222

IUPACdimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(C)C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O5/c1-5-6-12(10(14)16-3,11(15)17-4)7-9(2)8-13/h1,8-9H,6-7H2,2-4H3
InChIKeyZTFYVJIMXIXYFG-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.57
Rot. Bonds6

About dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate (PubChem CID 24809222) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
PubChem CID24809222
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(C)C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O5/c1-5-6-12(10(14)16-3,11(15)17-4)7-9(2)8-13/h1,8-9H,6-7H2,2-4H3
InChIKeyZTFYVJIMXIXYFG-UHFFFAOYSA-N
XLogP0.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate (CID 24809222) is dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate is C#CCC(CC(C)C=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate?
The InChIKey is ZTFYVJIMXIXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-6-12(10(14)16-3,11(15)17-4)7-9(2)8-13/h1,8-9H,6-7H2,2-4H3.
What are the key properties of dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate has a molecular weight of 240.25 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 24809222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).