3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid

C10H14O5 — CID 68768942

IUPAC3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC(=O)O
InChIInChI=1S/C10H14O5/c1-4-7-9(6(11)5-8(12)13)15-10(2,3)14-7/h4,7,9H,1,5H2,2-3H3,(H,12,13)/t7-,9+/m0/s1
InChIKeyIHHYKBGXHJGRPH-IONNQARKSA-N
MW214.22 g/mol
LogP0.74
Rot. Bonds4

About 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid

3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid (PubChem CID 68768942) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid
PubChem CID68768942
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC(=O)O
InChIInChI=1S/C10H14O5/c1-4-7-9(6(11)5-8(12)13)15-10(2,3)14-7/h4,7,9H,1,5H2,2-3H3,(H,12,13)/t7-,9+/m0/s1
InChIKeyIHHYKBGXHJGRPH-IONNQARKSA-N
XLogP0.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid 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 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid (CID 68768942) is 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid is C=C[C@@H]1OC(C)(C)O[C@@H]1C(=O)CC(=O)O.
What is the InChIKey of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid?
The InChIKey is IHHYKBGXHJGRPH-IONNQARKSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7-9(6(11)5-8(12)13)15-10(2,3)14-7/h4,7,9H,1,5H2,2-3H3,(H,12,13)/t7-,9+/m0/s1.
What are the key properties of 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid?
3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 68768942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).