2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione

C12H22O3 — CID 145340196

IUPAC2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
SMILESCC(C)(C)C.CC(C)C1CC(=O)OC1=O
InChIInChI=1S/C7H10O3.C5H12/c1-4(2)5-3-6(8)10-7(5)9;1-5(2,3)4/h4-5H,3H2,1-2H3;1-4H3
InChIKeyQANOZWNMAUBHLX-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.78
Rot. Bonds1

About 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione

2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione (PubChem CID 145340196) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione.

Molecular Properties

Compound Name2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
PubChem CID145340196
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
SMILESCC(C)(C)C.CC(C)C1CC(=O)OC1=O
InChIInChI=1S/C7H10O3.C5H12/c1-4(2)5-3-6(8)10-7(5)9;1-5(2,3)4/h4-5H,3H2,1-2H3;1-4H3
InChIKeyQANOZWNMAUBHLX-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione?
The IUPAC name of 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione (CID 145340196) is 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione.
What is the SMILES notation for 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione?
The canonical SMILES for 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione is CC(C)(C)C.CC(C)C1CC(=O)OC1=O.
What is the InChIKey of 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione?
The InChIKey is QANOZWNMAUBHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C5H12/c1-4(2)5-3-6(8)10-7(5)9;1-5(2,3)4/h4-5H,3H2,1-2H3;1-4H3.
What are the key properties of 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione?
2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione has a molecular weight of 214.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione is sourced from PubChem (CID 145340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).