4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate

C13H20O4 — CID 132917848

IUPAC4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
SMILESC=CC1OC(C)(C)OC1CCC(=C)OC(C)=O
InChIInChI=1S/C13H20O4/c1-6-11-12(17-13(4,5)16-11)8-7-9(2)15-10(3)14/h6,11-12H,1-2,7-8H2,3-5H3
InChIKeyVGHRMENDONVESD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.55
Rot. Bonds5

About 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate

4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate (PubChem CID 132917848) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate.

Molecular Properties

Compound Name4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
PubChem CID132917848
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
SMILESC=CC1OC(C)(C)OC1CCC(=C)OC(C)=O
InChIInChI=1S/C13H20O4/c1-6-11-12(17-13(4,5)16-11)8-7-9(2)15-10(3)14/h6,11-12H,1-2,7-8H2,3-5H3
InChIKeyVGHRMENDONVESD-UHFFFAOYSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate?
The IUPAC name of 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate (CID 132917848) is 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate.
What is the SMILES notation for 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate?
The canonical SMILES for 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate is C=CC1OC(C)(C)OC1CCC(=C)OC(C)=O.
What is the InChIKey of 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate?
The InChIKey is VGHRMENDONVESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-11-12(17-13(4,5)16-11)8-7-9(2)15-10(3)14/h6,11-12H,1-2,7-8H2,3-5H3.
What are the key properties of 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate?
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate has a molecular weight of 240.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate is sourced from PubChem (CID 132917848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).