1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate

C8H10O5 — CID 161399885

IUPAC1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate
SMILESCC(=O)OC(C)c1oc(=O)oc1C
InChIInChI=1S/C8H10O5/c1-4(11-6(3)9)7-5(2)12-8(10)13-7/h4H,1-3H3
InChIKeyQRUUERQNIKNFIR-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.17
Rot. Bonds2

About 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate

1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate (PubChem CID 161399885) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate.

Molecular Properties

Compound Name1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate
PubChem CID161399885
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate
SMILESCC(=O)OC(C)c1oc(=O)oc1C
InChIInChI=1S/C8H10O5/c1-4(11-6(3)9)7-5(2)12-8(10)13-7/h4H,1-3H3
InChIKeyQRUUERQNIKNFIR-UHFFFAOYSA-N
XLogP1.17
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate?
The IUPAC name of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate (CID 161399885) is 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate.
What is the SMILES notation for 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate?
The canonical SMILES for 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate is CC(=O)OC(C)c1oc(=O)oc1C.
What is the InChIKey of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate?
The InChIKey is QRUUERQNIKNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(11-6(3)9)7-5(2)12-8(10)13-7/h4H,1-3H3.
What are the key properties of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate?
1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate has a molecular weight of 186.16 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl acetate is sourced from PubChem (CID 161399885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).