3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione

C13H22O5 — CID 18716736

IUPAC3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCOC(OCC)C(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C13H22O5/c1-5-9(13(16-6-2)17-7-3)10-8(4)11(14)18-12(10)15/h8-10,13H,5-7H2,1-4H3
InChIKeyLEIHYMNCBLEAOV-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.75
Rot. Bonds7

About 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione

3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione (PubChem CID 18716736) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
PubChem CID18716736
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
SMILESCCOC(OCC)C(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C13H22O5/c1-5-9(13(16-6-2)17-7-3)10-8(4)11(14)18-12(10)15/h8-10,13H,5-7H2,1-4H3
InChIKeyLEIHYMNCBLEAOV-UHFFFAOYSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione (CID 18716736) is 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione is CCOC(OCC)C(CC)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
The InChIKey is LEIHYMNCBLEAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-9(13(16-6-2)17-7-3)10-8(4)11(14)18-12(10)15/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione?
3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione has a molecular weight of 258.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 18716736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).