4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate

C12H18O10 — CID 160994121

IUPAC4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate
SMILESCC1OC(=O)OC1C.CCOOC1OC(=O)OC1OC(C)=O
InChIInChI=1S/C7H10O7.C5H8O3/c1-3-10-14-6-5(11-4(2)8)12-7(9)13-6;1-3-4(2)8-5(6)7-3/h5-6H,3H2,1-2H3;3-4H,1-2H3
InChIKeyTVACOAGVXSNABD-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.27
Rot. Bonds4

About 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate

4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate (PubChem CID 160994121) has the molecular formula C12H18O10 and a molecular weight of 322.27 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate.

Molecular Properties

Compound Name4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate
PubChem CID160994121
Molecular FormulaC12H18O10
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC Name4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate
SMILESCC1OC(=O)OC1C.CCOOC1OC(=O)OC1OC(C)=O
InChIInChI=1S/C7H10O7.C5H8O3/c1-3-10-14-6-5(11-4(2)8)12-7(9)13-6;1-3-4(2)8-5(6)7-3/h5-6H,3H2,1-2H3;3-4H,1-2H3
InChIKeyTVACOAGVXSNABD-UHFFFAOYSA-N
XLogP1.27
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate
CID 10426610
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 3743203
[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
CID 170387565
ethyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 131104163
[(3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl] acetate
CID 126585094
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 117070388
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)acetic acid
CID 54244511
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
CID 3420184
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
CID 45045866

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate?
The IUPAC name of 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate (CID 160994121) is 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate.
What is the SMILES notation for 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate?
The canonical SMILES for 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate is CC1OC(=O)OC1C.CCOOC1OC(=O)OC1OC(C)=O.
What is the InChIKey of 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate?
The InChIKey is TVACOAGVXSNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7.C5H8O3/c1-3-10-14-6-5(11-4(2)8)12-7(9)13-6;1-3-4(2)8-5(6)7-3/h5-6H,3H2,1-2H3;3-4H,1-2H3.
What are the key properties of 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate?
4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate has a molecular weight of 322.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate is sourced from PubChem (CID 160994121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).