2-octoxyacetic acid

C10H20O3 — CID 28319

IUPAC2-octoxyacetic acid
SMILESCCCCCCCCOCC(=O)O
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-13-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKeyHPSBYYHIHGQARI-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.45
Rot. Bonds9

About 2-octoxyacetic acid

2-octoxyacetic acid (PubChem CID 28319) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-octoxyacetic acid.

Molecular Properties

Compound Name2-octoxyacetic acid
PubChem CID28319
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-octoxyacetic acid
SMILESCCCCCCCCOCC(=O)O
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-13-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKeyHPSBYYHIHGQARI-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octoxyacetic acid?
The IUPAC name of 2-octoxyacetic acid (CID 28319) is 2-octoxyacetic acid.
What is the SMILES notation for 2-octoxyacetic acid?
The canonical SMILES for 2-octoxyacetic acid is CCCCCCCCOCC(=O)O.
What is the InChIKey of 2-octoxyacetic acid?
The InChIKey is HPSBYYHIHGQARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-13-9-10(11)12/h2-9H2,1H3,(H,11,12).
What are the key properties of 2-octoxyacetic acid?
2-octoxyacetic acid has a molecular weight of 188.27 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxyacetic acid is sourced from PubChem (CID 28319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).