4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione

C11H18O3 — CID 13420858

IUPAC4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione
SMILESCCC(CC)C1OC(=O)C(=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5-7(6-2)9-11(3,4)8(12)10(13)14-9/h7,9H,5-6H2,1-4H3
InChIKeyQZOYZKJGMLGQFD-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds3

About 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione

4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione (PubChem CID 13420858) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione
PubChem CID13420858
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione
SMILESCCC(CC)C1OC(=O)C(=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5-7(6-2)9-11(3,4)8(12)10(13)14-9/h7,9H,5-6H2,1-4H3
InChIKeyQZOYZKJGMLGQFD-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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Related Compounds

2,3-Furandione, dihydro-4-methyl-5-propyl-
CID 112495
5-Ethyl-4-methyloxolane-2,3-dione
CID 10197742
Dihydro-5-isopropyl-4,4-dimethyl-2,3-furandione
CID 13420855
2,4(3H,5H)-Furandione, 3-isopentyl-
CID 568048
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
Dihydro-5-(2-pentyl)-4,4-dimethyl-2,3-furanedione
CID 13420859
Dihydro-5-(2-pentyl)-4-methyl-4-propyl-2,3-furanedione
CID 13420860
5-(Butan-2-yl)-4-ethyl-4-methyloxolane-2,3-dione
CID 13420863
4-Methyl-4-propyloxolane-2,3-dione
CID 13420865
4-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]butyl 2,2-dimethylpropanoate
CID 134898117
methyl 2-[(2R,4R)-4,5-dimethyloxolan-2-yl]acetate
CID 134900000
3,3-Dimethyl-5-(2-oxobutyl)oxolan-2-one
CID 176436200

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione?
The IUPAC name of 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione (CID 13420858) is 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione.
What is the SMILES notation for 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione?
The canonical SMILES for 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione is CCC(CC)C1OC(=O)C(=O)C1(C)C.
What is the InChIKey of 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione?
The InChIKey is QZOYZKJGMLGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7(6-2)9-11(3,4)8(12)10(13)14-9/h7,9H,5-6H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione?
4,4-dimethyl-5-pentan-3-yloxolane-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 4,4-dimethyl-5-pentan-3-yloxolane-2,3-dione is sourced from PubChem (CID 13420858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).