3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid

C15H22O4 — CID 117420017

IUPAC3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOCC(OC)c1ccccc1CC(C)(C)C(=O)O
InChIInChI=1S/C15H22O4/c1-15(2,14(16)17)9-11-7-5-6-8-12(11)13(19-4)10-18-3/h5-8,13H,9-10H2,1-4H3,(H,16,17)
InChIKeyVAQKXSPRXPTKRL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.67
Rot. Bonds7

About 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid

3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117420017) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117420017
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCOCC(OC)c1ccccc1CC(C)(C)C(=O)O
InChIInChI=1S/C15H22O4/c1-15(2,14(16)17)9-11-7-5-6-8-12(11)13(19-4)10-18-3/h5-8,13H,9-10H2,1-4H3,(H,16,17)
InChIKeyVAQKXSPRXPTKRL-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117420017) is 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid is COCC(OC)c1ccccc1CC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is VAQKXSPRXPTKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,14(16)17)9-11-7-5-6-8-12(11)13(19-4)10-18-3/h5-8,13H,9-10H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117420017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).