2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid

C15H20O4 — CID 113369129

IUPAC2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OC2CC(C)OC(C)C2)c1
InChIInChI=1S/C15H20O4/c1-9-4-5-13(15(16)17)14(6-9)19-12-7-10(2)18-11(3)8-12/h4-6,10-12H,7-8H2,1-3H3,(H,16,17)
InChIKeyWWKVSMVAEASPIS-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.03
Rot. Bonds3

About 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid

2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid (PubChem CID 113369129) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
PubChem CID113369129
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OC2CC(C)OC(C)C2)c1
InChIInChI=1S/C15H20O4/c1-9-4-5-13(15(16)17)14(6-9)19-12-7-10(2)18-11(3)8-12/h4-6,10-12H,7-8H2,1-3H3,(H,16,17)
InChIKeyWWKVSMVAEASPIS-UHFFFAOYSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
4-methyl-2-(oxan-4-yloxy)benzoic acid
CID 62701923
2-(2-hydroxycyclopentyl)oxy-4-methylbenzoic acid
CID 61379750
4-(2,6-dimethyloxan-4-yl)oxy-2-methylpyrimidine-5-carboxylic acid
CID 114213938
2-(dimethylaminooxy)-4-methylbenzoic acid
CID 89183969
4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide
CID 114904936
2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid
CID 107908746
2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid
CID 86619999
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-[1-(cyclopentylamino)-1-oxopropan-2-yl]oxy-4-methylbenzoic acid
CID 60651700
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid?
The IUPAC name of 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid (CID 113369129) is 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid.
What is the SMILES notation for 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid?
The canonical SMILES for 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OC2CC(C)OC(C)C2)c1.
What is the InChIKey of 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid?
The InChIKey is WWKVSMVAEASPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-5-13(15(16)17)14(6-9)19-12-7-10(2)18-11(3)8-12/h4-6,10-12H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid?
2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid is sourced from PubChem (CID 113369129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).