2-[3-(oxolan-3-yl)phenyl]butanoic acid

C14H18O3 — CID 171058887

IUPAC2-[3-(oxolan-3-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(C2CCOC2)c1
InChIInChI=1S/C14H18O3/c1-2-13(14(15)16)11-5-3-4-10(8-11)12-6-7-17-9-12/h3-5,8,12-13H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyBVGDJIKXLXKEJJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.77
Rot. Bonds4

About 2-[3-(oxolan-3-yl)phenyl]butanoic acid

2-[3-(oxolan-3-yl)phenyl]butanoic acid (PubChem CID 171058887) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[3-(oxolan-3-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-(oxolan-3-yl)phenyl]butanoic acid
PubChem CID171058887
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-[3-(oxolan-3-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(C2CCOC2)c1
InChIInChI=1S/C14H18O3/c1-2-13(14(15)16)11-5-3-4-10(8-11)12-6-7-17-9-12/h3-5,8,12-13H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyBVGDJIKXLXKEJJ-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-yl)phenyl]butanoic acid?
The IUPAC name of 2-[3-(oxolan-3-yl)phenyl]butanoic acid (CID 171058887) is 2-[3-(oxolan-3-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-[3-(oxolan-3-yl)phenyl]butanoic acid?
The canonical SMILES for 2-[3-(oxolan-3-yl)phenyl]butanoic acid is CCC(C(=O)O)c1cccc(C2CCOC2)c1.
What is the InChIKey of 2-[3-(oxolan-3-yl)phenyl]butanoic acid?
The InChIKey is BVGDJIKXLXKEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-13(14(15)16)11-5-3-4-10(8-11)12-6-7-17-9-12/h3-5,8,12-13H,2,6-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[3-(oxolan-3-yl)phenyl]butanoic acid?
2-[3-(oxolan-3-yl)phenyl]butanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-3-yl)phenyl]butanoic acid is sourced from PubChem (CID 171058887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).