2-[3-(oxan-4-yloxy)phenyl]propanoic acid

C14H18O4 — CID 115005001

IUPAC2-[3-(oxan-4-yloxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C14H18O4/c1-10(14(15)16)11-3-2-4-13(9-11)18-12-5-7-17-8-6-12/h2-4,9-10,12H,5-8H2,1H3,(H,15,16)
InChIKeyRYNQTOISOIPFQL-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds4

About 2-[3-(oxan-4-yloxy)phenyl]propanoic acid

2-[3-(oxan-4-yloxy)phenyl]propanoic acid (PubChem CID 115005001) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[3-(oxan-4-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(oxan-4-yloxy)phenyl]propanoic acid
PubChem CID115005001
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[3-(oxan-4-yloxy)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C14H18O4/c1-10(14(15)16)11-3-2-4-13(9-11)18-12-5-7-17-8-6-12/h2-4,9-10,12H,5-8H2,1H3,(H,15,16)
InChIKeyRYNQTOISOIPFQL-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 78955112
1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 63935830
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447899
3-(oxan-4-yloxy)benzoic acid
CID 23149060
2-(methylamino)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 115005110
tert-butyl 2-(3-cyclopropyloxyphenyl)propanoate
CID 114522678
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
(1R)-1-[3-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 67021938
(2S)-2-amino-2-(3-cyclopentyloxyphenyl)acetic acid
CID 66513071
4-phenoxyoxane
CID 58483739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yloxy)phenyl]propanoic acid?
The IUPAC name of 2-[3-(oxan-4-yloxy)phenyl]propanoic acid (CID 115005001) is 2-[3-(oxan-4-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(oxan-4-yloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(oxan-4-yloxy)phenyl]propanoic acid is CC(C(=O)O)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of 2-[3-(oxan-4-yloxy)phenyl]propanoic acid?
The InChIKey is RYNQTOISOIPFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(14(15)16)11-3-2-4-13(9-11)18-12-5-7-17-8-6-12/h2-4,9-10,12H,5-8H2,1H3,(H,15,16).
What are the key properties of 2-[3-(oxan-4-yloxy)phenyl]propanoic acid?
2-[3-(oxan-4-yloxy)phenyl]propanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 115005001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).