diethyl 2-ethyl-2-prop-2-enoylpropanedioate

C12H18O5 — CID 91173426

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

About diethyl 2-ethyl-2-prop-2-enoylpropanedioate

diethyl 2-ethyl-2-prop-2-enoylpropanedioate (PubChem CID 91173426) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-ethyl-2-prop-2-enoylpropanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-prop-2-enoylpropanedioate
PubChem CID91173426
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-ethyl-2-prop-2-enoylpropanedioate
SMILESC=CC(=O)C(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-9(13)12(6-2,10(14)16-7-3)11(15)17-8-4/h5H,1,6-8H2,2-4H3
InChIKeyKWYULSZEUHTVLY-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-ethyl-2-prop-2-enoylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
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
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-prop-2-enoylpropanedioate?
The IUPAC name of diethyl 2-ethyl-2-prop-2-enoylpropanedioate (CID 91173426) is diethyl 2-ethyl-2-prop-2-enoylpropanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-prop-2-enoylpropanedioate?
The canonical SMILES for diethyl 2-ethyl-2-prop-2-enoylpropanedioate is C=CC(=O)C(CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-prop-2-enoylpropanedioate?
The InChIKey is KWYULSZEUHTVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-9(13)12(6-2,10(14)16-7-3)11(15)17-8-4/h5H,1,6-8H2,2-4H3.
What are the key properties of diethyl 2-ethyl-2-prop-2-enoylpropanedioate?
diethyl 2-ethyl-2-prop-2-enoylpropanedioate 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-ethyl-2-prop-2-enoylpropanedioate is sourced from PubChem (CID 91173426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).