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

C6H6O5 — CID 21345008

IUPAC(2-oxo-1,3-dioxol-4-yl)methyl acetate
SMILESCC(=O)OCc1coc(=O)o1
InChIInChI=1S/C6H6O5/c1-4(7)9-2-5-3-10-6(8)11-5/h3H,2H2,1H3
InChIKeyKJEMRKZMVMQFFW-UHFFFAOYSA-N
MW158.11 g/mol
LogP0.30
Rot. Bonds2

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

(2-oxo-1,3-dioxol-4-yl)methyl acetate (PubChem CID 21345008) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is (2-oxo-1,3-dioxol-4-yl)methyl acetate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxol-4-yl)methyl acetate
PubChem CID21345008
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name(2-oxo-1,3-dioxol-4-yl)methyl acetate
SMILESCC(=O)OCc1coc(=O)o1
InChIInChI=1S/C6H6O5/c1-4(7)9-2-5-3-10-6(8)11-5/h3H,2H2,1H3
InChIKeyKJEMRKZMVMQFFW-UHFFFAOYSA-N
XLogP0.30
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(Acetyloxy)methyl]-5-methyl-1,3-dioxol-2-one
CID 19611268
3-Ethoxycarbonyloxyprop-1-en-2-yl acetate
CID 13700884
2-(Methoxymethoxy)prop-2-enyl acetate
CID 10511152
(2-Oxo-1,3-dioxol-4-yl)methyl formate
CID 19759602
4-(Methoxymethyl)-1,3-dioxol-2-one
CID 20537317
4-(Prop-2-enoxymethyl)-1,3-dioxol-2-one
CID 54230514
CID 58633449
CID 58633449
4-Methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
CID 59000469
CID 59000469
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl acetate
CID 59696766
CID 59972596
CID 59972596
[(E)-2,3-diacetyloxyprop-2-enyl] acetate
CID 88536120

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl acetate?
The IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl acetate (CID 21345008) is (2-oxo-1,3-dioxol-4-yl)methyl acetate.
What is the SMILES notation for (2-oxo-1,3-dioxol-4-yl)methyl acetate?
The canonical SMILES for (2-oxo-1,3-dioxol-4-yl)methyl acetate is CC(=O)OCc1coc(=O)o1.
What is the InChIKey of (2-oxo-1,3-dioxol-4-yl)methyl acetate?
The InChIKey is KJEMRKZMVMQFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c1-4(7)9-2-5-3-10-6(8)11-5/h3H,2H2,1H3.
What are the key properties of (2-oxo-1,3-dioxol-4-yl)methyl acetate?
(2-oxo-1,3-dioxol-4-yl)methyl acetate has a molecular weight of 158.11 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxol-4-yl)methyl acetate is sourced from PubChem (CID 21345008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).