3,5-dibutyl-3,5-dimethyloxolane-2,4-dione

C14H24O3 — CID 154202826

IUPAC3,5-dibutyl-3,5-dimethyloxolane-2,4-dione
SMILESCCCCC1(C)OC(=O)C(C)(CCCC)C1=O
InChIInChI=1S/C14H24O3/c1-5-7-9-13(3)11(15)14(4,10-8-6-2)17-12(13)16/h5-10H2,1-4H3
InChIKeyUGVVKCHMLDKONT-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.26
Rot. Bonds6

About 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione

3,5-dibutyl-3,5-dimethyloxolane-2,4-dione (PubChem CID 154202826) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione.

Molecular Properties

Compound Name3,5-dibutyl-3,5-dimethyloxolane-2,4-dione
PubChem CID154202826
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3,5-dibutyl-3,5-dimethyloxolane-2,4-dione
SMILESCCCCC1(C)OC(=O)C(C)(CCCC)C1=O
InChIInChI=1S/C14H24O3/c1-5-7-9-13(3)11(15)14(4,10-8-6-2)17-12(13)16/h5-10H2,1-4H3
InChIKeyUGVVKCHMLDKONT-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.26
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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Related Compounds

1-Oxaspiro[4.4]nonane-2,4-dione
CID 69157152
2,4(3H,5H)-Furandione, 5-hexyl-5-methyl-
CID 537417
1-Oxaspiro(4.5)decane-2,4-dione
CID 566677
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
5-Methyl-5-acetoxyundecane-2,4-dione
CID 12416290
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
[3-Acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-ylidene]-ethyloxidanium
CID 134865677
3-Acetyl-5-(2,2-dimethylpropyl)-5-methyloxolan-2-one
CID 135037839
3-Acetyl-1-oxaspiro[4.5]decane-2,4-dione
CID 567183
3-Hexanoyltetrahydrofuran-2,4-dione
CID 581529
1-Methyl-12-oxadispiro[2.1.65.23]tridecane-4,13-dione
CID 10704260

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione?
The IUPAC name of 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione (CID 154202826) is 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione.
What is the SMILES notation for 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione?
The canonical SMILES for 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione is CCCCC1(C)OC(=O)C(C)(CCCC)C1=O.
What is the InChIKey of 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione?
The InChIKey is UGVVKCHMLDKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-7-9-13(3)11(15)14(4,10-8-6-2)17-12(13)16/h5-10H2,1-4H3.
What are the key properties of 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione?
3,5-dibutyl-3,5-dimethyloxolane-2,4-dione has a molecular weight of 240.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-3,5-dimethyloxolane-2,4-dione is sourced from PubChem (CID 154202826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).