[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate

C12H16O5 — CID 155054936

IUPAC[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
SMILESC=CCC(=O)OCC/C=C1/OC(=O)OC1(C)C
InChIInChI=1S/C12H16O5/c1-4-6-10(13)15-8-5-7-9-12(2,3)17-11(14)16-9/h4,7H,1,5-6,8H2,2-3H3/b9-7+
InChIKeyAIONFKHLCDQKPF-VQHVLOKHSA-N
MW240.25 g/mol
LogP2.33
Rot. Bonds5

About [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate

[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate (PubChem CID 155054936) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate.

Molecular Properties

Compound Name[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
PubChem CID155054936
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
SMILESC=CCC(=O)OCC/C=C1/OC(=O)OC1(C)C
InChIInChI=1S/C12H16O5/c1-4-6-10(13)15-8-5-7-9-12(2,3)17-11(14)16-9/h4,7H,1,5-6,8H2,2-3H3/b9-7+
InChIKeyAIONFKHLCDQKPF-VQHVLOKHSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
The IUPAC name of [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate (CID 155054936) is [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate.
What is the SMILES notation for [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
The canonical SMILES for [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate is C=CCC(=O)OCC/C=C1/OC(=O)OC1(C)C.
What is the InChIKey of [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
The InChIKey is AIONFKHLCDQKPF-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-6-10(13)15-8-5-7-9-12(2,3)17-11(14)16-9/h4,7H,1,5-6,8H2,2-3H3/b9-7+.
What are the key properties of [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate?
[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate has a molecular weight of 240.25 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate is sourced from PubChem (CID 155054936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).