3-(6,12-dimethyltetradecyl)oxolane-2,5-dione

C20H36O3 — CID 141399157

IUPAC3-(6,12-dimethyltetradecyl)oxolane-2,5-dione
SMILESCCC(C)CCCCCC(C)CCCCCC1CC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-4-16(2)11-7-5-8-12-17(3)13-9-6-10-14-18-15-19(21)23-20(18)22/h16-18H,4-15H2,1-3H3
InChIKeyAFXUYVIYNLTOEJ-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.66
Rot. Bonds13

About 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione

3-(6,12-dimethyltetradecyl)oxolane-2,5-dione (PubChem CID 141399157) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(6,12-dimethyltetradecyl)oxolane-2,5-dione
PubChem CID141399157
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name3-(6,12-dimethyltetradecyl)oxolane-2,5-dione
SMILESCCC(C)CCCCCC(C)CCCCCC1CC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-4-16(2)11-7-5-8-12-17(3)13-9-6-10-14-18-15-19(21)23-20(18)22/h16-18H,4-15H2,1-3H3
InChIKeyAFXUYVIYNLTOEJ-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(11-methylpentadecyl)oxolane-2,5-dione
CID 90097452
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(10-ethylhexadecyl)oxolane-2,5-dione
CID 90097463
3-(8-ethylhexadecyl)oxolane-2,5-dione
CID 90097456
3-(7-ethylhexadecyl)oxolane-2,5-dione
CID 90097483
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-(18,18-dichlorooctadecyl)oxolane-2,5-dione
CID 54177324
1,4-dioxane;3-octyloxolane-2,5-dione
CID 162186164

Frequently Asked Questions

What is the IUPAC name of 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione?
The IUPAC name of 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione (CID 141399157) is 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione?
The canonical SMILES for 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione is CCC(C)CCCCCC(C)CCCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione?
The InChIKey is AFXUYVIYNLTOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-16(2)11-7-5-8-12-17(3)13-9-6-10-14-18-15-19(21)23-20(18)22/h16-18H,4-15H2,1-3H3.
What are the key properties of 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione?
3-(6,12-dimethyltetradecyl)oxolane-2,5-dione has a molecular weight of 324.51 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,12-dimethyltetradecyl)oxolane-2,5-dione is sourced from PubChem (CID 141399157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).