bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate

C13H16O10 — CID 129027488

IUPACbis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate
SMILESCC1(C)OC(=O)C(OC(=O)CC(=O)OC2OC(C)(C)OC2=O)O1
InChIInChI=1S/C13H16O10/c1-12(2)20-8(16)10(22-12)18-6(14)5-7(15)19-11-9(17)21-13(3,4)23-11/h10-11H,5H2,1-4H3
InChIKeySXLPTHYPIGJYTB-UHFFFAOYSA-N
MW332.26 g/mol
LogP-0.27
Rot. Bonds4

About bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate

bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate (PubChem CID 129027488) has the molecular formula C13H16O10 and a molecular weight of 332.26 g/mol. Its IUPAC name is bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate.

Molecular Properties

Compound Namebis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate
PubChem CID129027488
Molecular FormulaC13H16O10
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Namebis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate
SMILESCC1(C)OC(=O)C(OC(=O)CC(=O)OC2OC(C)(C)OC2=O)O1
InChIInChI=1S/C13H16O10/c1-12(2)20-8(16)10(22-12)18-6(14)5-7(15)19-11-9(17)21-13(3,4)23-11/h10-11H,5H2,1-4H3
InChIKeySXLPTHYPIGJYTB-UHFFFAOYSA-N
XLogP-0.27
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate 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

methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
tert-butyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 122670979
tert-butyl 4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-oxobutanoate
CID 18652091
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
(2,3,4,5,6-pentafluorophenyl) 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 89191791
2-(2-methoxyethoxy)ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 21356677
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
5-(2-methoxyacetyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57444524
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176864765

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate?
The IUPAC name of bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate (CID 129027488) is bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate.
What is the SMILES notation for bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate?
The canonical SMILES for bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate is CC1(C)OC(=O)C(OC(=O)CC(=O)OC2OC(C)(C)OC2=O)O1.
What is the InChIKey of bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate?
The InChIKey is SXLPTHYPIGJYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O10/c1-12(2)20-8(16)10(22-12)18-6(14)5-7(15)19-11-9(17)21-13(3,4)23-11/h10-11H,5H2,1-4H3.
What are the key properties of bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate?
bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate has a molecular weight of 332.26 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl) propanedioate is sourced from PubChem (CID 129027488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).