2-oxo-2-tridecan-3-yloxyacetic acid

C15H28O4 — CID 141416949

IUPAC2-oxo-2-tridecan-3-yloxyacetic acid
SMILESCCCCCCCCCCC(CC)OC(=O)C(=O)O
InChIInChI=1S/C15H28O4/c1-3-5-6-7-8-9-10-11-12-13(4-2)19-15(18)14(16)17/h13H,3-12H2,1-2H3,(H,16,17)
InChIKeyZDUIRECQOWROLB-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.92
Rot. Bonds11

About 2-oxo-2-tridecan-3-yloxyacetic acid

2-oxo-2-tridecan-3-yloxyacetic acid (PubChem CID 141416949) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-oxo-2-tridecan-3-yloxyacetic acid.

Molecular Properties

Compound Name2-oxo-2-tridecan-3-yloxyacetic acid
PubChem CID141416949
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-oxo-2-tridecan-3-yloxyacetic acid
SMILESCCCCCCCCCCC(CC)OC(=O)C(=O)O
InChIInChI=1S/C15H28O4/c1-3-5-6-7-8-9-10-11-12-13(4-2)19-15(18)14(16)17/h13H,3-12H2,1-2H3,(H,16,17)
InChIKeyZDUIRECQOWROLB-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-tridecan-3-yloxyacetic acid?
The IUPAC name of 2-oxo-2-tridecan-3-yloxyacetic acid (CID 141416949) is 2-oxo-2-tridecan-3-yloxyacetic acid.
What is the SMILES notation for 2-oxo-2-tridecan-3-yloxyacetic acid?
The canonical SMILES for 2-oxo-2-tridecan-3-yloxyacetic acid is CCCCCCCCCCC(CC)OC(=O)C(=O)O.
What is the InChIKey of 2-oxo-2-tridecan-3-yloxyacetic acid?
The InChIKey is ZDUIRECQOWROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-5-6-7-8-9-10-11-12-13(4-2)19-15(18)14(16)17/h13H,3-12H2,1-2H3,(H,16,17).
What are the key properties of 2-oxo-2-tridecan-3-yloxyacetic acid?
2-oxo-2-tridecan-3-yloxyacetic acid has a molecular weight of 272.38 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-tridecan-3-yloxyacetic acid is sourced from PubChem (CID 141416949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).