4,5-diacetyloxypentanoic acid

C9H14O6 — CID 11321919

IUPAC4,5-diacetyloxypentanoic acid
SMILESCC(=O)OCC(CCC(=O)O)OC(C)=O
InChIInChI=1S/C9H14O6/c1-6(10)14-5-8(15-7(2)11)3-4-9(12)13/h8H,3-5H2,1-2H3,(H,12,13)
InChIKeyQJTDOXWCBJIJBL-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.35
Rot. Bonds6

About 4,5-diacetyloxypentanoic acid

4,5-diacetyloxypentanoic acid (PubChem CID 11321919) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4,5-diacetyloxypentanoic acid.

Molecular Properties

Compound Name4,5-diacetyloxypentanoic acid
PubChem CID11321919
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name4,5-diacetyloxypentanoic acid
SMILESCC(=O)OCC(CCC(=O)O)OC(C)=O
InChIInChI=1S/C9H14O6/c1-6(10)14-5-8(15-7(2)11)3-4-9(12)13/h8H,3-5H2,1-2H3,(H,12,13)
InChIKeyQJTDOXWCBJIJBL-UHFFFAOYSA-N
XLogP0.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-diacetyloxypentanoic acid?
The IUPAC name of 4,5-diacetyloxypentanoic acid (CID 11321919) is 4,5-diacetyloxypentanoic acid.
What is the SMILES notation for 4,5-diacetyloxypentanoic acid?
The canonical SMILES for 4,5-diacetyloxypentanoic acid is CC(=O)OCC(CCC(=O)O)OC(C)=O.
What is the InChIKey of 4,5-diacetyloxypentanoic acid?
The InChIKey is QJTDOXWCBJIJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-6(10)14-5-8(15-7(2)11)3-4-9(12)13/h8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4,5-diacetyloxypentanoic acid?
4,5-diacetyloxypentanoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diacetyloxypentanoic acid is sourced from PubChem (CID 11321919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).