3-(oxan-4-yloxy)benzoic acid

C12H14O4 — CID 23149060

IUPAC3-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C12H14O4/c13-12(14)9-2-1-3-11(8-9)16-10-4-6-15-7-5-10/h1-3,8,10H,4-7H2,(H,13,14)
InChIKeyKFTLNTTVWSBYEG-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.94
Rot. Bonds3

About 3-(oxan-4-yloxy)benzoic acid

3-(oxan-4-yloxy)benzoic acid (PubChem CID 23149060) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(oxan-4-yloxy)benzoic acid.

Molecular Properties

Compound Name3-(oxan-4-yloxy)benzoic acid
PubChem CID23149060
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(oxan-4-yloxy)benzoic acid
SMILESO=C(O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C12H14O4/c13-12(14)9-2-1-3-11(8-9)16-10-4-6-15-7-5-10/h1-3,8,10H,4-7H2,(H,13,14)
InChIKeyKFTLNTTVWSBYEG-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxan-4-yloxy)benzenecarbothioamide
CID 63936632
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
CID 117445953
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960
2-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 115005001
4-phenoxyoxane
CID 58483739
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
4-[3-(trifluoromethyl)phenoxy]oxane
CID 53217062
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
3-cyclopentyloxybenzamide
CID 71932153

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yloxy)benzoic acid?
The IUPAC name of 3-(oxan-4-yloxy)benzoic acid (CID 23149060) is 3-(oxan-4-yloxy)benzoic acid.
What is the SMILES notation for 3-(oxan-4-yloxy)benzoic acid?
The canonical SMILES for 3-(oxan-4-yloxy)benzoic acid is O=C(O)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-yloxy)benzoic acid?
The InChIKey is KFTLNTTVWSBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c13-12(14)9-2-1-3-11(8-9)16-10-4-6-15-7-5-10/h1-3,8,10H,4-7H2,(H,13,14).
What are the key properties of 3-(oxan-4-yloxy)benzoic acid?
3-(oxan-4-yloxy)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yloxy)benzoic acid is sourced from PubChem (CID 23149060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).