dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate

C11H16O5 — CID 46895391

IUPACdimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O5/c1-5-6-11(7-8(2)12,9(13)15-3)10(14)16-4/h5H,1,6-7H2,2-4H3
InChIKeyFHJKSMPJTCAQAB-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds6

About dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate

dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate (PubChem CID 46895391) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
PubChem CID46895391
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O5/c1-5-6-11(7-8(2)12,9(13)15-3)10(14)16-4/h5H,1,6-7H2,2-4H3
InChIKeyFHJKSMPJTCAQAB-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
CID 15396759
dimethyl 2-[(E)-3-(1-methylcyclopropyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 11601407
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
CID 163655825
3-(2-bromoprop-2-enyl)-3-prop-2-enylpentane-2,4-dione
CID 14140204
dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
CID 11415174

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate (CID 46895391) is dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate is C=CCC(CC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate?
The InChIKey is FHJKSMPJTCAQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-6-11(7-8(2)12,9(13)15-3)10(14)16-4/h5H,1,6-7H2,2-4H3.
What are the key properties of dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 46895391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).