2-phenoxypropanoic acid;11-phenoxyundecanoic acid

C26H36O6 — CID 67508257

IUPAC2-phenoxypropanoic acid;11-phenoxyundecanoic acid
SMILESCC(Oc1ccccc1)C(=O)O.O=C(O)CCCCCCCCCCOc1ccccc1
InChIInChI=1S/C17H26O3.C9H10O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16;1-7(9(10)11)12-8-5-3-2-4-6-8/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19);2-7H,1H3,(H,10,11)
InChIKeyWRICXBQZNKCBMZ-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.20
Rot. Bonds15

About 2-phenoxypropanoic acid;11-phenoxyundecanoic acid

2-phenoxypropanoic acid;11-phenoxyundecanoic acid (PubChem CID 67508257) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-phenoxypropanoic acid;11-phenoxyundecanoic acid.

Molecular Properties

Compound Name2-phenoxypropanoic acid;11-phenoxyundecanoic acid
PubChem CID67508257
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name2-phenoxypropanoic acid;11-phenoxyundecanoic acid
SMILESCC(Oc1ccccc1)C(=O)O.O=C(O)CCCCCCCCCCOc1ccccc1
InChIInChI=1S/C17H26O3.C9H10O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16;1-7(9(10)11)12-8-5-3-2-4-6-8/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19);2-7H,1H3,(H,10,11)
InChIKeyWRICXBQZNKCBMZ-UHFFFAOYSA-N
XLogP6.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-phenoxynonanoic acid
CID 15887638
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
decanedioic acid;2-phenoxybutanoic acid
CID 69302201
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
CID 168985442
5-(4-anilinophenoxy)pentanoic acid
CID 43519556

Frequently Asked Questions

What is the IUPAC name of 2-phenoxypropanoic acid;11-phenoxyundecanoic acid?
The IUPAC name of 2-phenoxypropanoic acid;11-phenoxyundecanoic acid (CID 67508257) is 2-phenoxypropanoic acid;11-phenoxyundecanoic acid.
What is the SMILES notation for 2-phenoxypropanoic acid;11-phenoxyundecanoic acid?
The canonical SMILES for 2-phenoxypropanoic acid;11-phenoxyundecanoic acid is CC(Oc1ccccc1)C(=O)O.O=C(O)CCCCCCCCCCOc1ccccc1.
What is the InChIKey of 2-phenoxypropanoic acid;11-phenoxyundecanoic acid?
The InChIKey is WRICXBQZNKCBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C9H10O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16;1-7(9(10)11)12-8-5-3-2-4-6-8/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19);2-7H,1H3,(H,10,11).
What are the key properties of 2-phenoxypropanoic acid;11-phenoxyundecanoic acid?
2-phenoxypropanoic acid;11-phenoxyundecanoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxypropanoic acid;11-phenoxyundecanoic acid is sourced from PubChem (CID 67508257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).