3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid

C16H22O5 — CID 122573168

IUPAC3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
SMILESCc1cccc(C(=O)O)c1COCCOC1CCCCO1
InChIInChI=1S/C16H22O5/c1-12-5-4-6-13(16(17)18)14(12)11-19-9-10-21-15-7-2-3-8-20-15/h4-6,15H,2-3,7-11H2,1H3,(H,17,18)
InChIKeyQUQSHFQOGGOGGQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.75
Rot. Bonds7

About 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid

3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid (PubChem CID 122573168) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
PubChem CID122573168
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid
SMILESCc1cccc(C(=O)O)c1COCCOC1CCCCO1
InChIInChI=1S/C16H22O5/c1-12-5-4-6-13(16(17)18)14(12)11-19-9-10-21-15-7-2-3-8-20-15/h4-6,15H,2-3,7-11H2,1H3,(H,17,18)
InChIKeyQUQSHFQOGGOGGQ-UHFFFAOYSA-N
XLogP2.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(6-carboxy-2-pyridinyl)-1-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl]pyridine-2-carboxylic acid
CID 10434389
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 118496621
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
2-[2-[2-[2-(furan-2-ylmethoxy)ethoxy]ethoxy]ethoxy]oxane
CID 122547467
N-methoxy-N-methyl-2-[[4-[2-(oxan-2-yloxy)ethoxymethyl]phenyl]methoxy]acetamide
CID 166564758
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid?
The IUPAC name of 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid (CID 122573168) is 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid.
What is the SMILES notation for 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid?
The canonical SMILES for 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid is Cc1cccc(C(=O)O)c1COCCOC1CCCCO1.
What is the InChIKey of 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid?
The InChIKey is QUQSHFQOGGOGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-12-5-4-6-13(16(17)18)14(12)11-19-9-10-21-15-7-2-3-8-20-15/h4-6,15H,2-3,7-11H2,1H3,(H,17,18).
What are the key properties of 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid?
3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxan-2-yloxy)ethoxymethyl]benzoic acid is sourced from PubChem (CID 122573168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).