5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione

C11H18O3 — CID 13420863

IUPAC5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione
SMILESCCC(C)C1OC(=O)C(=O)C1(C)CC
InChIInChI=1S/C11H18O3/c1-5-7(3)9-11(4,6-2)8(12)10(13)14-9/h7,9H,5-6H2,1-4H3
InChIKeyZPQGNDQNDCNZCX-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds3

About 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione

5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione (PubChem CID 13420863) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione.

Molecular Properties

Compound Name5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione
PubChem CID13420863
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione
SMILESCCC(C)C1OC(=O)C(=O)C1(C)CC
InChIInChI=1S/C11H18O3/c1-5-7(3)9-11(4,6-2)8(12)10(13)14-9/h7,9H,5-6H2,1-4H3
InChIKeyZPQGNDQNDCNZCX-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
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 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione?
The IUPAC name of 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione (CID 13420863) is 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione.
What is the SMILES notation for 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione?
The canonical SMILES for 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione is CCC(C)C1OC(=O)C(=O)C1(C)CC.
What is the InChIKey of 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione?
The InChIKey is ZPQGNDQNDCNZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7(3)9-11(4,6-2)8(12)10(13)14-9/h7,9H,5-6H2,1-4H3.
What are the key properties of 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione?
5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione has a molecular weight of 198.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-ethyl-4-methyloxolane-2,3-dione is sourced from PubChem (CID 13420863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).