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

C13H22O4 — CID 23268468

IUPAC3-(3-hexoxypropyl)oxolane-2,5-dione
SMILESCCCCCCOCCCC1CC(=O)OC1=O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-8-16-9-6-7-11-10-12(14)17-13(11)15/h11H,2-10H2,1H3
InChIKeyZIZXOIDHBUXELA-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds9

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

3-(3-hexoxypropyl)oxolane-2,5-dione (PubChem CID 23268468) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(3-hexoxypropyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(3-hexoxypropyl)oxolane-2,5-dione
PubChem CID23268468
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(3-hexoxypropyl)oxolane-2,5-dione
SMILESCCCCCCOCCCC1CC(=O)OC1=O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-8-16-9-6-7-11-10-12(14)17-13(11)15/h11H,2-10H2,1H3
InChIKeyZIZXOIDHBUXELA-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hexoxypropyl)oxolane-2,5-dione?
The IUPAC name of 3-(3-hexoxypropyl)oxolane-2,5-dione (CID 23268468) is 3-(3-hexoxypropyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(3-hexoxypropyl)oxolane-2,5-dione?
The canonical SMILES for 3-(3-hexoxypropyl)oxolane-2,5-dione is CCCCCCOCCCC1CC(=O)OC1=O.
What is the InChIKey of 3-(3-hexoxypropyl)oxolane-2,5-dione?
The InChIKey is ZIZXOIDHBUXELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-8-16-9-6-7-11-10-12(14)17-13(11)15/h11H,2-10H2,1H3.
What are the key properties of 3-(3-hexoxypropyl)oxolane-2,5-dione?
3-(3-hexoxypropyl)oxolane-2,5-dione has a molecular weight of 242.31 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexoxypropyl)oxolane-2,5-dione is sourced from PubChem (CID 23268468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).