2-acetyloxy-2-octanoyloxyacetic acid

C12H20O6 — CID 19745434

IUPAC2-acetyloxy-2-octanoyloxyacetic acid
SMILESCCCCCCCC(=O)OC(OC(C)=O)C(=O)O
InChIInChI=1S/C12H20O6/c1-3-4-5-6-7-8-10(14)18-12(11(15)16)17-9(2)13/h12H,3-8H2,1-2H3,(H,15,16)
InChIKeyWSPXTIZHGZBXHG-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.86
Rot. Bonds9

About 2-acetyloxy-2-octanoyloxyacetic acid

2-acetyloxy-2-octanoyloxyacetic acid (PubChem CID 19745434) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-acetyloxy-2-octanoyloxyacetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-octanoyloxyacetic acid
PubChem CID19745434
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-acetyloxy-2-octanoyloxyacetic acid
SMILESCCCCCCCC(=O)OC(OC(C)=O)C(=O)O
InChIInChI=1S/C12H20O6/c1-3-4-5-6-7-8-10(14)18-12(11(15)16)17-9(2)13/h12H,3-8H2,1-2H3,(H,15,16)
InChIKeyWSPXTIZHGZBXHG-UHFFFAOYSA-N
XLogP1.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-acetyloxy-2-octanoyloxyacetic acid?
The IUPAC name of 2-acetyloxy-2-octanoyloxyacetic acid (CID 19745434) is 2-acetyloxy-2-octanoyloxyacetic acid.
What is the SMILES notation for 2-acetyloxy-2-octanoyloxyacetic acid?
The canonical SMILES for 2-acetyloxy-2-octanoyloxyacetic acid is CCCCCCCC(=O)OC(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-octanoyloxyacetic acid?
The InChIKey is WSPXTIZHGZBXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-3-4-5-6-7-8-10(14)18-12(11(15)16)17-9(2)13/h12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-acetyloxy-2-octanoyloxyacetic acid?
2-acetyloxy-2-octanoyloxyacetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-octanoyloxyacetic acid is sourced from PubChem (CID 19745434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).