3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid

C15H22O4 — CID 67216614

IUPAC3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid
SMILESCC(C)(C)C(OCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O4/c1-15(2,3)13(14(16)17)19-10-9-18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,16,17)
InChIKeyTVJHTPXETRRYSP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.72
Rot. Bonds7

About 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid

3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid (PubChem CID 67216614) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid
PubChem CID67216614
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid
SMILESCC(C)(C)C(OCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O4/c1-15(2,3)13(14(16)17)19-10-9-18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,16,17)
InChIKeyTVJHTPXETRRYSP-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
2-methoxy-3-(2-phenylmethoxyethoxy)propanoic acid
CID 134423784
2-(2-phenylmethoxyethoxy)propyl N-tert-butylcarbamate
CID 90840160
2-(difluoromethoxy)ethoxymethylbenzene
CID 155234334
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid (CID 67216614) is 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid is CC(C)(C)C(OCCOCc1ccccc1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid?
The InChIKey is TVJHTPXETRRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,3)13(14(16)17)19-10-9-18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid?
3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-phenylmethoxyethoxy)butanoic acid is sourced from PubChem (CID 67216614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).