3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid

C17H26O6 — CID 70033606

IUPAC3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
SMILESCCOC(COc1ccc(CC(OCC)C(=O)O)cc1)OCC
InChIInChI=1S/C17H26O6/c1-4-20-15(17(18)19)11-13-7-9-14(10-8-13)23-12-16(21-5-2)22-6-3/h7-10,15-16H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKeyQDFBCBMPQHBNSR-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.50
Rot. Bonds12

About 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid

3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid (PubChem CID 70033606) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
PubChem CID70033606
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
SMILESCCOC(COc1ccc(CC(OCC)C(=O)O)cc1)OCC
InChIInChI=1S/C17H26O6/c1-4-20-15(17(18)19)11-13-7-9-14(10-8-13)23-12-16(21-5-2)22-6-3/h7-10,15-16H,4-6,11-12H2,1-3H3,(H,18,19)
InChIKeyQDFBCBMPQHBNSR-UHFFFAOYSA-N
XLogP2.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63073122
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
1-(2,2-diethoxyethoxy)-4-ethylbenzene
CID 12661794
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
2-ethoxy-3-phenoxypropanoic acid
CID 63074298

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid (CID 70033606) is 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid is CCOC(COc1ccc(CC(OCC)C(=O)O)cc1)OCC.
What is the InChIKey of 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid?
The InChIKey is QDFBCBMPQHBNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-4-20-15(17(18)19)11-13-7-9-14(10-8-13)23-12-16(21-5-2)22-6-3/h7-10,15-16H,4-6,11-12H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid?
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid has a molecular weight of 326.39 g/mol, XLogP of 2.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 70033606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).