3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione

C13H22O3 — CID 147611414

IUPAC3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione
SMILESCC(C)C(C)CC1C(=O)OC(=O)C1C(C)C
InChIInChI=1S/C13H22O3/c1-7(2)9(5)6-10-11(8(3)4)13(15)16-12(10)14/h7-11H,6H2,1-5H3
InChIKeyGCBQKPXOCSGMMN-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.64
Rot. Bonds4

About 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione

3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione (PubChem CID 147611414) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione
PubChem CID147611414
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione
SMILESCC(C)C(C)CC1C(=O)OC(=O)C1C(C)C
InChIInChI=1S/C13H22O3/c1-7(2)9(5)6-10-11(8(3)4)13(15)16-12(10)14/h7-11H,6H2,1-5H3
InChIKeyGCBQKPXOCSGMMN-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.64
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 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione?
The IUPAC name of 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione (CID 147611414) is 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione is CC(C)C(C)CC1C(=O)OC(=O)C1C(C)C.
What is the InChIKey of 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione?
The InChIKey is GCBQKPXOCSGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7(2)9(5)6-10-11(8(3)4)13(15)16-12(10)14/h7-11H,6H2,1-5H3.
What are the key properties of 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione?
3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione has a molecular weight of 226.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione is sourced from PubChem (CID 147611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).