acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate

C23H36O13 — CID 159057725

IUPACacetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
SMILESC=C(C)OCc1oc(=O)oc1C.CC(=O)OCOC(=O)C(C)(C)C.CC(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C8H10O4.C8H14O4.C7H12O5/c1-5(2)10-4-7-6(3)11-8(9)12-7;1-6(9)11-5-12-7(10)8(2,3)4;1-5(2)12-7(9)11-4-10-6(3)8/h1,4H2,2-3H3;5H2,1-4H3;5H,4H2,1-3H3
InChIKeyJYBMUPOQQORBED-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.76
Rot. Bonds8

About acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate

acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate (PubChem CID 159057725) has the molecular formula C23H36O13 and a molecular weight of 520.53 g/mol. Its IUPAC name is acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
PubChem CID159057725
Molecular FormulaC23H36O13
Molecular Weight520.53 g/mol
Exact Mass520.22
IUPAC Nameacetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate
SMILESC=C(C)OCc1oc(=O)oc1C.CC(=O)OCOC(=O)C(C)(C)C.CC(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C8H10O4.C8H14O4.C7H12O5/c1-5(2)10-4-7-6(3)11-8(9)12-7;1-6(9)11-5-12-7(10)8(2,3)4;1-5(2)12-7(9)11-4-10-6(3)8/h1,4H2,2-3H3;5H2,1-4H3;5H,4H2,1-3H3
InChIKeyJYBMUPOQQORBED-UHFFFAOYSA-N
XLogP3.76
TPSA167.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 58344402
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 142318644
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
CID 158254981
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
Acetyloxymethyl 2,2-dimethylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propan-2-yloxycarbonyloxymethyl acetate
CID 160917397
(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;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate?
The IUPAC name of acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate (CID 159057725) is acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate.
What is the SMILES notation for acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate?
The canonical SMILES for acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate is C=C(C)OCc1oc(=O)oc1C.CC(=O)OCOC(=O)C(C)(C)C.CC(=O)OCOC(=O)OC(C)C.
What is the InChIKey of acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate?
The InChIKey is JYBMUPOQQORBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C8H14O4.C7H12O5/c1-5(2)10-4-7-6(3)11-8(9)12-7;1-6(9)11-5-12-7(10)8(2,3)4;1-5(2)12-7(9)11-4-10-6(3)8/h1,4H2,2-3H3;5H2,1-4H3;5H,4H2,1-3H3.
What are the key properties of acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate?
acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate has a molecular weight of 520.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2,2-dimethylpropanoate;4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one;propan-2-yloxycarbonyloxymethyl acetate is sourced from PubChem (CID 159057725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).