(5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate

C12H20O4 — CID 89338515

IUPAC(5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate
SMILESC=CC1OC(CC)(CC)OC1COC(C)=O
InChIInChI=1S/C12H20O4/c1-5-10-11(8-14-9(4)13)16-12(6-2,7-3)15-10/h5,10-11H,1,6-8H2,2-4H3
InChIKeyQBMGSYNPFKXEDL-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

About (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate

(5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate (PubChem CID 89338515) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate.

Molecular Properties

Compound Name(5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate
PubChem CID89338515
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate
SMILESC=CC1OC(CC)(CC)OC1COC(C)=O
InChIInChI=1S/C12H20O4/c1-5-10-11(8-14-9(4)13)16-12(6-2,7-3)15-10/h5,10-11H,1,6-8H2,2-4H3
InChIKeyQBMGSYNPFKXEDL-UHFFFAOYSA-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 (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate?
The IUPAC name of (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate (CID 89338515) is (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate.
What is the SMILES notation for (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate?
The canonical SMILES for (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate is C=CC1OC(CC)(CC)OC1COC(C)=O.
What is the InChIKey of (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate?
The InChIKey is QBMGSYNPFKXEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-10-11(8-14-9(4)13)16-12(6-2,7-3)15-10/h5,10-11H,1,6-8H2,2-4H3.
What are the key properties of (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate?
(5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate 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 (5-ethenyl-2,2-diethyl-1,3-dioxolan-4-yl)methyl acetate is sourced from PubChem (CID 89338515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).