1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate

C17H26O9 — CID 159618722

IUPAC1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
SMILESCC(=O)OC(C)OC(=O)C(C)C.Cc1oc(=O)oc1COC(=O)C(C)C
InChIInChI=1S/C9H12O5.C8H14O4/c1-5(2)8(10)12-4-7-6(3)13-9(11)14-7;1-5(2)8(10)12-7(4)11-6(3)9/h5H,4H2,1-3H3;5,7H,1-4H3
InChIKeyMNPRGAJDIDDBQU-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.34
Rot. Bonds6

About 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate

1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate (PubChem CID 159618722) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
PubChem CID159618722
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
SMILESCC(=O)OC(C)OC(=O)C(C)C.Cc1oc(=O)oc1COC(=O)C(C)C
InChIInChI=1S/C9H12O5.C8H14O4/c1-5(2)8(10)12-4-7-6(3)13-9(11)14-7;1-5(2)8(10)12-7(4)11-6(3)9/h5H,4H2,1-3H3;5,7H,1-4H3
InChIKeyMNPRGAJDIDDBQU-UHFFFAOYSA-N
XLogP2.34
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 57887012
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 58344402
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl propanoate
CID 58506363
CID 59956880
CID 59956880
(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate
CID 121486105
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 142318644
(4,5,5-triacetyloxy-2H-furan-2-yl) acetate
CID 142719485
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate;propane
CID 144219197
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl acetate
CID 145432746
(2-Methoxy-5-methyl-1,3-dioxol-4-yl)methyl acetate
CID 154539678
[5-(Acetyloxymethyl)-2-oxo-1,3-dioxol-4-yl]methyl 2-methylpropanoate
CID 156809691

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate?
The IUPAC name of 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate (CID 159618722) is 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate.
What is the SMILES notation for 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate?
The canonical SMILES for 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate is CC(=O)OC(C)OC(=O)C(C)C.Cc1oc(=O)oc1COC(=O)C(C)C.
What is the InChIKey of 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate?
The InChIKey is MNPRGAJDIDDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.C8H14O4/c1-5(2)8(10)12-4-7-6(3)13-9(11)14-7;1-5(2)8(10)12-7(4)11-6(3)9/h5H,4H2,1-3H3;5,7H,1-4H3.
What are the key properties of 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate?
1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate has a molecular weight of 374.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 2-methylpropanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methylpropanoate is sourced from PubChem (CID 159618722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).