3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione

C14H24O3 — CID 144726424

IUPAC3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione
SMILESCC(C)CC(C)C(C)(C)CC1CC(=O)OC1=O
InChIInChI=1S/C14H24O3/c1-9(2)6-10(3)14(4,5)8-11-7-12(15)17-13(11)16/h9-11H,6-8H2,1-5H3
InChIKeyKLMYTWHCLPFQKN-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.17
Rot. Bonds5

About 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione

3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione (PubChem CID 144726424) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione
PubChem CID144726424
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione
SMILESCC(C)CC(C)C(C)(C)CC1CC(=O)OC1=O
InChIInChI=1S/C14H24O3/c1-9(2)6-10(3)14(4,5)8-11-7-12(15)17-13(11)16/h9-11H,6-8H2,1-5H3
InChIKeyKLMYTWHCLPFQKN-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.17
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

alpha-Hexyl-gamma-butyrolactone
CID 86736
Methylhexahydrophthalic anhydride
CID 3016472
Dodecylsuccinic anhydride
CID 98107
3-Decyldihydro-2,5-furandione
CID 86743
2,5-Furandione, 3-hexadecyldihydro-
CID 77868
2,5-Furandione, dihydro-3-octyl-
CID 77869
Dihydro-3-tetradecylfuran-2,5-dione
CID 98128
2(3H)-Furanone, 3-heptyldihydro-
CID 102914
2,5-Furandione, dihydro-3-octadecyl-
CID 96562
9,9-Dimethyl-2-oxaspiro[4.4]nonan-1-one
CID 10352086
6-Methyl-2-oxaspiro[4.4]nonane-1-one
CID 10511073
2(3H)-Furanone, dihydro-3-pentyl-
CID 559675

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione?
The IUPAC name of 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione (CID 144726424) is 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione?
The canonical SMILES for 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione is CC(C)CC(C)C(C)(C)CC1CC(=O)OC1=O.
What is the InChIKey of 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione?
The InChIKey is KLMYTWHCLPFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-9(2)6-10(3)14(4,5)8-11-7-12(15)17-13(11)16/h9-11H,6-8H2,1-5H3.
What are the key properties of 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione?
3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione has a molecular weight of 240.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,5-tetramethylhexyl)oxolane-2,5-dione is sourced from PubChem (CID 144726424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).