4-methyl-4-propyloxolane-2,3-dione

C8H12O3 — CID 13420865

IUPAC4-methyl-4-propyloxolane-2,3-dione
SMILESCCCC1(C)COC(=O)C1=O
InChIInChI=1S/C8H12O3/c1-3-4-8(2)5-11-7(10)6(8)9/h3-5H2,1-2H3
InChIKeyPHHOZFBZJZOEJN-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds2

About 4-methyl-4-propyloxolane-2,3-dione

4-methyl-4-propyloxolane-2,3-dione (PubChem CID 13420865) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-methyl-4-propyloxolane-2,3-dione.

Molecular Properties

Compound Name4-methyl-4-propyloxolane-2,3-dione
PubChem CID13420865
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-methyl-4-propyloxolane-2,3-dione
SMILESCCCC1(C)COC(=O)C1=O
InChIInChI=1S/C8H12O3/c1-3-4-8(2)5-11-7(10)6(8)9/h3-5H2,1-2H3
InChIKeyPHHOZFBZJZOEJN-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-propyloxolane-2,3-dione?
The IUPAC name of 4-methyl-4-propyloxolane-2,3-dione (CID 13420865) is 4-methyl-4-propyloxolane-2,3-dione.
What is the SMILES notation for 4-methyl-4-propyloxolane-2,3-dione?
The canonical SMILES for 4-methyl-4-propyloxolane-2,3-dione is CCCC1(C)COC(=O)C1=O.
What is the InChIKey of 4-methyl-4-propyloxolane-2,3-dione?
The InChIKey is PHHOZFBZJZOEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-8(2)5-11-7(10)6(8)9/h3-5H2,1-2H3.
What are the key properties of 4-methyl-4-propyloxolane-2,3-dione?
4-methyl-4-propyloxolane-2,3-dione has a molecular weight of 156.18 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-propyloxolane-2,3-dione is sourced from PubChem (CID 13420865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).