diethyl 3-acetyloxypentanedioate

C11H18O6 — CID 11817442

IUPACdiethyl 3-acetyloxypentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)OC(C)=O
InChIInChI=1S/C11H18O6/c1-4-15-10(13)6-9(17-8(3)12)7-11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyRNPAWUKUCAUYNE-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.82
Rot. Bonds7

About diethyl 3-acetyloxypentanedioate

diethyl 3-acetyloxypentanedioate (PubChem CID 11817442) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is diethyl 3-acetyloxypentanedioate.

Molecular Properties

Compound Namediethyl 3-acetyloxypentanedioate
PubChem CID11817442
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namediethyl 3-acetyloxypentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)OC(C)=O
InChIInChI=1S/C11H18O6/c1-4-15-10(13)6-9(17-8(3)12)7-11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyRNPAWUKUCAUYNE-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-acetyloxypentanedioate?
The IUPAC name of diethyl 3-acetyloxypentanedioate (CID 11817442) is diethyl 3-acetyloxypentanedioate.
What is the SMILES notation for diethyl 3-acetyloxypentanedioate?
The canonical SMILES for diethyl 3-acetyloxypentanedioate is CCOC(=O)CC(CC(=O)OCC)OC(C)=O.
What is the InChIKey of diethyl 3-acetyloxypentanedioate?
The InChIKey is RNPAWUKUCAUYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-15-10(13)6-9(17-8(3)12)7-11(14)16-5-2/h9H,4-7H2,1-3H3.
What are the key properties of diethyl 3-acetyloxypentanedioate?
diethyl 3-acetyloxypentanedioate has a molecular weight of 246.26 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyloxypentanedioate is sourced from PubChem (CID 11817442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).