2-decoxypropanoic acid

C13H26O3 — CID 20634422

IUPAC2-decoxypropanoic acid
SMILESCCCCCCCCCCOC(C)C(=O)O
InChIInChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-16-12(2)13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyZBHDEKMTHBEIEJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.62
Rot. Bonds11

About 2-decoxypropanoic acid

2-decoxypropanoic acid (PubChem CID 20634422) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-decoxypropanoic acid.

Molecular Properties

Compound Name2-decoxypropanoic acid
PubChem CID20634422
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-decoxypropanoic acid
SMILESCCCCCCCCCCOC(C)C(=O)O
InChIInChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-16-12(2)13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyZBHDEKMTHBEIEJ-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.62
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-decoxypropanoic acid?
The IUPAC name of 2-decoxypropanoic acid (CID 20634422) is 2-decoxypropanoic acid.
What is the SMILES notation for 2-decoxypropanoic acid?
The canonical SMILES for 2-decoxypropanoic acid is CCCCCCCCCCOC(C)C(=O)O.
What is the InChIKey of 2-decoxypropanoic acid?
The InChIKey is ZBHDEKMTHBEIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-16-12(2)13(14)15/h12H,3-11H2,1-2H3,(H,14,15).
What are the key properties of 2-decoxypropanoic acid?
2-decoxypropanoic acid has a molecular weight of 230.35 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxypropanoic acid is sourced from PubChem (CID 20634422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).