3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione

C12H20O4 — CID 58544410

IUPAC3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione
SMILESCCC(CCC1C(=O)OC(=O)C1CC)OC
InChIInChI=1S/C12H20O4/c1-4-8(15-3)6-7-10-9(5-2)11(13)16-12(10)14/h8-10H,4-7H2,1-3H3
InChIKeyXGBJSUZDOXSQIN-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds6

About 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione

3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione (PubChem CID 58544410) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione
PubChem CID58544410
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione
SMILESCCC(CCC1C(=O)OC(=O)C1CC)OC
InChIInChI=1S/C12H20O4/c1-4-8(15-3)6-7-10-9(5-2)11(13)16-12(10)14/h8-10H,4-7H2,1-3H3
InChIKeyXGBJSUZDOXSQIN-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione?
The IUPAC name of 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione (CID 58544410) is 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione.
What is the SMILES notation for 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione?
The canonical SMILES for 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione is CCC(CCC1C(=O)OC(=O)C1CC)OC.
What is the InChIKey of 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione?
The InChIKey is XGBJSUZDOXSQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-8(15-3)6-7-10-9(5-2)11(13)16-12(10)14/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione?
3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione has a molecular weight of 228.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-methoxypentyl)oxolane-2,5-dione is sourced from PubChem (CID 58544410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).