(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate

C21H34O9 — CID 158254981

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)C)OC(=O)C(C)(C)C.Cc1oc(=O)oc1COC(=O)C(C)(C)C
InChIInChI=1S/C11H20O4.C10H14O5/c1-7(2)9(12)14-8(3)15-10(13)11(4,5)6;1-6-7(15-9(12)14-6)5-13-8(11)10(2,3)4/h7-8H,1-6H3;5H2,1-4H3
InChIKeyGHECTKXVRLOXJM-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.75
Rot. Bonds5

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate (PubChem CID 158254981) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
PubChem CID158254981
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)C)OC(=O)C(C)(C)C.Cc1oc(=O)oc1COC(=O)C(C)(C)C
InChIInChI=1S/C11H20O4.C10H14O5/c1-7(2)9(12)14-8(3)15-10(13)11(4,5)6;1-6-7(15-9(12)14-6)5-13-8(11)10(2,3)4/h7-8H,1-6H3;5H2,1-4H3
InChIKeyGHECTKXVRLOXJM-UHFFFAOYSA-N
XLogP3.75
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Ethane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate
CID 142318644
[5-(Acetyloxymethyl)-2-oxo-1,3-dioxol-4-yl]methyl 2-methylpropanoate
CID 156809691
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
CID 160477819
CID 160477819
(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 propanoate
CID 162011570
CID 162129816
CID 162129816

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate (CID 158254981) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)C)OC(=O)C(C)(C)C.Cc1oc(=O)oc1COC(=O)C(C)(C)C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate?
The InChIKey is GHECTKXVRLOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.C10H14O5/c1-7(2)9(12)14-8(3)15-10(13)11(4,5)6;1-6-7(15-9(12)14-6)5-13-8(11)10(2,3)4/h7-8H,1-6H3;5H2,1-4H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate has a molecular weight of 430.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158254981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).