dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione

C14H22O7 — CID 158182457

IUPACdimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C.COC(=O)C(C)C(C)C(=O)OC
InChIInChI=1S/C8H14O4.C6H8O3/c1-5(7(9)11-3)6(2)8(10)12-4;1-3-4(2)6(8)9-5(3)7/h5-6H,1-4H3;3-4H,1-2H3
InChIKeyFYTKPDBTRSGLMP-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.95
Rot. Bonds3

About dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione

dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione (PubChem CID 158182457) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione.

Molecular Properties

Compound Namedimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
PubChem CID158182457
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namedimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C.COC(=O)C(C)C(C)C(=O)OC
InChIInChI=1S/C8H14O4.C6H8O3/c1-5(7(9)11-3)6(2)8(10)12-4;1-3-4(2)6(8)9-5(3)7/h5-6H,1-4H3;3-4H,1-2H3
InChIKeyFYTKPDBTRSGLMP-UHFFFAOYSA-N
XLogP0.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione?
The IUPAC name of dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione (CID 158182457) is dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione.
What is the SMILES notation for dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione?
The canonical SMILES for dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C.COC(=O)C(C)C(C)C(=O)OC.
What is the InChIKey of dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione?
The InChIKey is FYTKPDBTRSGLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C6H8O3/c1-5(7(9)11-3)6(2)8(10)12-4;1-3-4(2)6(8)9-5(3)7/h5-6H,1-4H3;3-4H,1-2H3.
What are the key properties of dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione?
dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione has a molecular weight of 302.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione is sourced from PubChem (CID 158182457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).