ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate

C12H18O5 — CID 11447866

IUPACethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1C(=O)CC(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-9-11(17-12(3,4)16-9)8(13)7-10(14)15-6-2/h5,9,11H,1,6-7H2,2-4H3/t9-,11-/m0/s1
InChIKeyRWDBAUMQSZFWTA-ONGXEEELSA-N
MW242.27 g/mol
LogP1.21
Rot. Bonds5

About ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate

ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate (PubChem CID 11447866) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
PubChem CID11447866
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1C(=O)CC(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-9-11(17-12(3,4)16-9)8(13)7-10(14)15-6-2/h5,9,11H,1,6-7H2,2-4H3/t9-,11-/m0/s1
InChIKeyRWDBAUMQSZFWTA-ONGXEEELSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.21
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'}

Analyze ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate (CID 11447866) is ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate is C=C[C@@H]1OC(C)(C)O[C@H]1C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
The InChIKey is RWDBAUMQSZFWTA-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-9-11(17-12(3,4)16-9)8(13)7-10(14)15-6-2/h5,9,11H,1,6-7H2,2-4H3/t9-,11-/m0/s1.
What are the key properties of ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate?
ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate has a molecular weight of 242.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoate is sourced from PubChem (CID 11447866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).