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

C12H20O3 — CID 151871204

IUPAC3-(3-ethylhexyl)oxolane-2,5-dione
SMILESCCCC(CC)CCC1CC(=O)OC1=O
InChIInChI=1S/C12H20O3/c1-3-5-9(4-2)6-7-10-8-11(13)15-12(10)14/h9-10H,3-8H2,1-2H3
InChIKeySMSJIAJTBVOKFG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.68
Rot. Bonds6

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

3-(3-ethylhexyl)oxolane-2,5-dione (PubChem CID 151871204) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(3-ethylhexyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(3-ethylhexyl)oxolane-2,5-dione
PubChem CID151871204
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-(3-ethylhexyl)oxolane-2,5-dione
SMILESCCCC(CC)CCC1CC(=O)OC1=O
InChIInChI=1S/C12H20O3/c1-3-5-9(4-2)6-7-10-8-11(13)15-12(10)14/h9-10H,3-8H2,1-2H3
InChIKeySMSJIAJTBVOKFG-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.68
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-(3-ethylhexyl)oxolane-2,5-dione?
The IUPAC name of 3-(3-ethylhexyl)oxolane-2,5-dione (CID 151871204) is 3-(3-ethylhexyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(3-ethylhexyl)oxolane-2,5-dione?
The canonical SMILES for 3-(3-ethylhexyl)oxolane-2,5-dione is CCCC(CC)CCC1CC(=O)OC1=O.
What is the InChIKey of 3-(3-ethylhexyl)oxolane-2,5-dione?
The InChIKey is SMSJIAJTBVOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-9(4-2)6-7-10-8-11(13)15-12(10)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(3-ethylhexyl)oxolane-2,5-dione?
3-(3-ethylhexyl)oxolane-2,5-dione has a molecular weight of 212.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylhexyl)oxolane-2,5-dione is sourced from PubChem (CID 151871204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).