5-methyl-2-(oxan-2-ylmethoxy)benzoic acid

C14H18O4 — CID 55025159

IUPAC5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
SMILESCc1ccc(OCC2CCCCO2)c(C(=O)O)c1
InChIInChI=1S/C14H18O4/c1-10-5-6-13(12(8-10)14(15)16)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyPUKYAJZMXCERAS-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.64
Rot. Bonds4

About 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid

5-methyl-2-(oxan-2-ylmethoxy)benzoic acid (PubChem CID 55025159) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
PubChem CID55025159
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
SMILESCc1ccc(OCC2CCCCO2)c(C(=O)O)c1
InChIInChI=1S/C14H18O4/c1-10-5-6-13(12(8-10)14(15)16)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyPUKYAJZMXCERAS-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 55200916
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid
CID 165449244
potassium trifluoro-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676205
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-amino-4-methoxy-5-(oxolan-2-ylmethoxy)benzoic acid
CID 43380107
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid?
The IUPAC name of 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid (CID 55025159) is 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid?
The canonical SMILES for 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid is Cc1ccc(OCC2CCCCO2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid?
The InChIKey is PUKYAJZMXCERAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-5-6-13(12(8-10)14(15)16)18-9-11-4-2-3-7-17-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid?
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 55025159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).