2-acetyloxy-2-nonanoyloxyacetic acid

C13H22O6 — CID 19745427

IUPAC2-acetyloxy-2-nonanoyloxyacetic acid
SMILESCCCCCCCCC(=O)OC(OC(C)=O)C(=O)O
InChIInChI=1S/C13H22O6/c1-3-4-5-6-7-8-9-11(15)19-13(12(16)17)18-10(2)14/h13H,3-9H2,1-2H3,(H,16,17)
InChIKeyPUFDPSIWPFBAHV-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.25
Rot. Bonds10

About 2-acetyloxy-2-nonanoyloxyacetic acid

2-acetyloxy-2-nonanoyloxyacetic acid (PubChem CID 19745427) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-acetyloxy-2-nonanoyloxyacetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-nonanoyloxyacetic acid
PubChem CID19745427
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-acetyloxy-2-nonanoyloxyacetic acid
SMILESCCCCCCCCC(=O)OC(OC(C)=O)C(=O)O
InChIInChI=1S/C13H22O6/c1-3-4-5-6-7-8-9-11(15)19-13(12(16)17)18-10(2)14/h13H,3-9H2,1-2H3,(H,16,17)
InChIKeyPUFDPSIWPFBAHV-UHFFFAOYSA-N
XLogP2.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.25
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-nonanoyloxyacetic acid?
The IUPAC name of 2-acetyloxy-2-nonanoyloxyacetic acid (CID 19745427) is 2-acetyloxy-2-nonanoyloxyacetic acid.
What is the SMILES notation for 2-acetyloxy-2-nonanoyloxyacetic acid?
The canonical SMILES for 2-acetyloxy-2-nonanoyloxyacetic acid is CCCCCCCCC(=O)OC(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxy-2-nonanoyloxyacetic acid?
The InChIKey is PUFDPSIWPFBAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-3-4-5-6-7-8-9-11(15)19-13(12(16)17)18-10(2)14/h13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-acetyloxy-2-nonanoyloxyacetic acid?
2-acetyloxy-2-nonanoyloxyacetic acid has a molecular weight of 274.31 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-nonanoyloxyacetic acid is sourced from PubChem (CID 19745427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).