3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid

C13H16O5 — CID 139390317

IUPAC3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)OC1OC1c1ccccc1O
InChIInChI=1S/C13H16O5/c1-2-8(7-11(15)16)17-13-12(18-13)9-5-3-4-6-10(9)14/h3-6,8,12-14H,2,7H2,1H3,(H,15,16)
InChIKeyOJLIVVBWJYKZIT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.06
Rot. Bonds6

About 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid

3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid (PubChem CID 139390317) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid
PubChem CID139390317
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)OC1OC1c1ccccc1O
InChIInChI=1S/C13H16O5/c1-2-8(7-11(15)16)17-13-12(18-13)9-5-3-4-6-10(9)14/h3-6,8,12-14H,2,7H2,1H3,(H,15,16)
InChIKeyOJLIVVBWJYKZIT-UHFFFAOYSA-N
XLogP2.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid?
The IUPAC name of 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid (CID 139390317) is 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid?
The canonical SMILES for 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid is CCC(CC(=O)O)OC1OC1c1ccccc1O.
What is the InChIKey of 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid?
The InChIKey is OJLIVVBWJYKZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-8(7-11(15)16)17-13-12(18-13)9-5-3-4-6-10(9)14/h3-6,8,12-14H,2,7H2,1H3,(H,15,16).
What are the key properties of 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid?
3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyphenyl)oxiran-2-yl]oxypentanoic acid is sourced from PubChem (CID 139390317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).