acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate

C22H34O14 — CID 160917397

IUPACacetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate
SMILESCC(=O)OCOC(=O)C(C)(C)C.CC(=O)OCOC(=O)OC(C)C.CC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C8H14O4.C7H8O5.C7H12O5/c1-6(9)11-5-12-7(10)8(2,3)4;1-4-6(3-10-5(2)8)12-7(9)11-4;1-5(2)12-7(9)11-4-10-6(3)8/h5H2,1-4H3;3H2,1-2H3;5H,4H2,1-3H3
InChIKeySROUGCGHJDHBFG-UHFFFAOYSA-N
MW522.50 g/mol
LogP2.77
Rot. Bonds7

About acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate

acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate (PubChem CID 160917397) has the molecular formula C22H34O14 and a molecular weight of 522.50 g/mol. Its IUPAC name is acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate
PubChem CID160917397
Molecular FormulaC22H34O14
Molecular Weight522.50 g/mol
Exact Mass522.19
IUPAC Nameacetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate
SMILESCC(=O)OCOC(=O)C(C)(C)C.CC(=O)OCOC(=O)OC(C)C.CC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C8H14O4.C7H8O5.C7H12O5/c1-6(9)11-5-12-7(10)8(2,3)4;1-4-6(3-10-5(2)8)12-7(9)11-4;1-5(2)12-7(9)11-4-10-6(3)8/h5H2,1-4H3;3H2,1-2H3;5H,4H2,1-3H3
InChIKeySROUGCGHJDHBFG-UHFFFAOYSA-N
XLogP2.77
TPSA184.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 21061601
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 58344402
(2-Hydroxy-5-methyl-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 134462251
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 142318644
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl propanoate
CID 157870312
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
CID 158254981
Acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
CID 159057725
1-Acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 159618722
4-Methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
CID 160229902
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-methylpropanoate;propan-2-yloxycarbonyloxymethyl 2-methylpropanoate
CID 160675606
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl propanoate
CID 162011570
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;2-methyl-2-(2-propoxyethoxy)propane
CID 163828083

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate?
The IUPAC name of acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate (CID 160917397) is acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate.
What is the SMILES notation for acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate?
The canonical SMILES for acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate is CC(=O)OCOC(=O)C(C)(C)C.CC(=O)OCOC(=O)OC(C)C.CC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate?
The InChIKey is SROUGCGHJDHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C7H8O5.C7H12O5/c1-6(9)11-5-12-7(10)8(2,3)4;1-4-6(3-10-5(2)8)12-7(9)11-4;1-5(2)12-7(9)11-4-10-6(3)8/h5H2,1-4H3;3H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate?
acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate has a molecular weight of 522.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate is sourced from PubChem (CID 160917397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).