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

C12H20O4 — CID 14932711

IUPACethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyUSPMVYIMNWIXRC-UWVGGRQHSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

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

ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 14932711) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID14932711
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCC(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1
InChIKeyUSPMVYIMNWIXRC-UWVGGRQHSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 14932711) is ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C=C[C@@H]1OC(C)(C)O[C@H]1CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is USPMVYIMNWIXRC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m0/s1.
What are the key properties of ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 14932711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).