4-methyl-2-(oxan-4-yloxy)benzoic acid

C13H16O4 — CID 62701923

IUPAC4-methyl-2-(oxan-4-yloxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(OC2CCOCC2)c1
InChIInChI=1S/C13H16O4/c1-9-2-3-11(13(14)15)12(8-9)17-10-4-6-16-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15)
InChIKeyUMDYHQKZUVLOAD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.25
Rot. Bonds3

About 4-methyl-2-(oxan-4-yloxy)benzoic acid

4-methyl-2-(oxan-4-yloxy)benzoic acid (PubChem CID 62701923) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-yloxy)benzoic acid
PubChem CID62701923
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-methyl-2-(oxan-4-yloxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(OC2CCOCC2)c1
InChIInChI=1S/C13H16O4/c1-9-2-3-11(13(14)15)12(8-9)17-10-4-6-16-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15)
InChIKeyUMDYHQKZUVLOAD-UHFFFAOYSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
CID 113369129
2-(2-hydroxycyclopentyl)oxy-4-methylbenzoic acid
CID 61379750
4-(2-chloro-4-methylphenoxy)oxane
CID 58103858
5-iodo-2-(oxan-4-yloxy)benzoic acid
CID 82995110
1-[4-methyl-2-(oxan-4-yloxy)phenyl]ethanol
CID 63935425
5-methyl-2-(oxan-4-yloxy)aniline
CID 61267533
1-[4-methyl-2-(oxan-4-yloxy)phenyl]ethanamine
CID 63935405
1-[4-methoxy-2-(oxan-4-yloxy)phenyl]ethanone
CID 82001609
N-[1-[5-methyl-2-(oxan-4-yloxy)phenyl]ethylidene]hydroxylamine
CID 77013728
4-methyl-2-(oxolan-3-yloxy)benzenecarboximidamide
CID 63558047
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanone
CID 106790174

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 4-methyl-2-(oxan-4-yloxy)benzoic acid (CID 62701923) is 4-methyl-2-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 4-methyl-2-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 4-methyl-2-(oxan-4-yloxy)benzoic acid is Cc1ccc(C(=O)O)c(OC2CCOCC2)c1.
What is the InChIKey of 4-methyl-2-(oxan-4-yloxy)benzoic acid?
The InChIKey is UMDYHQKZUVLOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-2-3-11(13(14)15)12(8-9)17-10-4-6-16-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-2-(oxan-4-yloxy)benzoic acid?
4-methyl-2-(oxan-4-yloxy)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 62701923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).