diethyl 2-acetyl-2-prop-2-enylpropanedioate

C12H18O5 — CID 131844674

IUPACdiethyl 2-acetyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-8-12(9(4)13,10(14)16-6-2)11(15)17-7-3/h5H,1,6-8H2,2-4H3
InChIKeyFMKONESFKDDUDO-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds7

About diethyl 2-acetyl-2-prop-2-enylpropanedioate

diethyl 2-acetyl-2-prop-2-enylpropanedioate (PubChem CID 131844674) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-acetyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-2-prop-2-enylpropanedioate
PubChem CID131844674
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-acetyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-8-12(9(4)13,10(14)16-6-2)11(15)17-7-3/h5H,1,6-8H2,2-4H3
InChIKeyFMKONESFKDDUDO-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
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

Diethyl allylmalonate
CID 74900
Ethyl 2-allylacetoacetate
CID 95448
Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Dimethyl diallylmalonate
CID 3084608
Diethyl 2-allyl-2-(2-oxoethyl)malonate
CID 389876
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-acetyl-2-prop-2-enylpropanedioate (CID 131844674) is diethyl 2-acetyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-acetyl-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-acetyl-2-prop-2-enylpropanedioate is C=CCC(C(C)=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-2-prop-2-enylpropanedioate?
The InChIKey is FMKONESFKDDUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-8-12(9(4)13,10(14)16-6-2)11(15)17-7-3/h5H,1,6-8H2,2-4H3.
What are the key properties of diethyl 2-acetyl-2-prop-2-enylpropanedioate?
diethyl 2-acetyl-2-prop-2-enylpropanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 131844674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).