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

C7H8O5 — CID 19611268

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate
SMILESCC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C7H8O5/c1-4-6(3-10-5(2)8)12-7(9)11-4/h3H2,1-2H3
InChIKeyUHZFGTXFKBGFMX-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.60
Rot. Bonds2

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate (PubChem CID 19611268) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate
PubChem CID19611268
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate
SMILESCC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C7H8O5/c1-4-6(3-10-5(2)8)12-7(9)11-4/h3H2,1-2H3
InChIKeyUHZFGTXFKBGFMX-UHFFFAOYSA-N
XLogP0.60
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate (CID 19611268) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate is CC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate?
The InChIKey is UHZFGTXFKBGFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-4-6(3-10-5(2)8)12-7(9)11-4/h3H2,1-2H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate has a molecular weight of 172.14 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate is sourced from PubChem (CID 19611268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).