4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione

C13H22O3 — CID 13420860

IUPAC4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione
SMILESCCCC(C)C1OC(=O)C(=O)C1(C)CCC
InChIInChI=1S/C13H22O3/c1-5-7-9(3)11-13(4,8-6-2)10(14)12(15)16-11/h9,11H,5-8H2,1-4H3
InChIKeyFBQKCCUOFWTTEC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds5

About 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione

4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione (PubChem CID 13420860) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione.

Molecular Properties

Compound Name4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione
PubChem CID13420860
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione
SMILESCCCC(C)C1OC(=O)C(=O)C1(C)CCC
InChIInChI=1S/C13H22O3/c1-5-7-9(3)11-13(4,8-6-2)10(14)12(15)16-11/h9,11H,5-8H2,1-4H3
InChIKeyFBQKCCUOFWTTEC-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.72
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-5-pentan-2-yl-4-propyloxolane-2,3-dione?
The IUPAC name of 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione (CID 13420860) is 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione.
What is the SMILES notation for 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione?
The canonical SMILES for 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione is CCCC(C)C1OC(=O)C(=O)C1(C)CCC.
What is the InChIKey of 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione?
The InChIKey is FBQKCCUOFWTTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-9(3)11-13(4,8-6-2)10(14)12(15)16-11/h9,11H,5-8H2,1-4H3.
What are the key properties of 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione?
4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione has a molecular weight of 226.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-pentan-2-yl-4-propyloxolane-2,3-dione is sourced from PubChem (CID 13420860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).