2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid

C15H22O4 — CID 61481125

IUPAC2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
SMILESCCOc1cccc(C(=O)O)c1OCCC(C)(C)C
InChIInChI=1S/C15H22O4/c1-5-18-12-8-6-7-11(14(16)17)13(12)19-10-9-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,16,17)
InChIKeyXIOHXKAWOUZXPN-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.60
Rot. Bonds6

About 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid

2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid (PubChem CID 61481125) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
PubChem CID61481125
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
SMILESCCOc1cccc(C(=O)O)c1OCCC(C)(C)C
InChIInChI=1S/C15H22O4/c1-5-18-12-8-6-7-11(14(16)17)13(12)19-10-9-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,16,17)
InChIKeyXIOHXKAWOUZXPN-UHFFFAOYSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 115942755
2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
CID 79624013
3-ethoxy-2-(2-phenylethoxy)benzoic acid
CID 43366597
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
2-amino-3-(3,3-dimethylbutoxy)benzoic acid
CID 115547343
3-ethoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484674
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976
1-(3,3-dimethylbutoxy)naphthalene-2-carboxylic acid
CID 63464162
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
2-ethoxybenzoic acid;zinc
CID 172723273
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid?
The IUPAC name of 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid (CID 61481125) is 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid is CCOc1cccc(C(=O)O)c1OCCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid?
The InChIKey is XIOHXKAWOUZXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-18-12-8-6-7-11(14(16)17)13(12)19-10-9-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,16,17).
What are the key properties of 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid?
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid is sourced from PubChem (CID 61481125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).