4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid

C13H16O4 — CID 175189091

IUPAC4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C13H16O4/c14-13(15)3-1-2-10-4-6-11(7-5-10)16-8-12-9-17-12/h4-7,12H,1-3,8-9H2,(H,14,15)
InChIKeyJQPCVTKJMNRNQA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.87
Rot. Bonds7

About 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid

4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid (PubChem CID 175189091) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
PubChem CID175189091
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C13H16O4/c14-13(15)3-1-2-10-4-6-11(7-5-10)16-8-12-9-17-12/h4-7,12H,1-3,8-9H2,(H,14,15)
InChIKeyJQPCVTKJMNRNQA-UHFFFAOYSA-N
XLogP1.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
trimethoxy-[3-[4-(oxiran-2-ylmethoxy)phenyl]propyl]silane
CID 139921283
2-[[4-[(E)-pentadec-13-enyl]phenoxy]methyl]oxirane
CID 101312987
bis[4-(oxiran-2-ylmethoxy)phenyl] furan-2,5-dicarboxylate
CID 162782627
oxiran-2-ylmethyl 2-[4-(oxiran-2-ylmethoxy)phenyl]acetate
CID 174203610
trimethoxy-[4-[4-(oxiran-2-ylmethoxy)phenyl]butyl]silane
CID 139921264
2-[(4-hept-6-enylphenoxy)methyl]oxirane
CID 101312510
2-[4-(oxiran-2-ylmethoxy)phenyl]ethyl-tritritiosilane
CID 140880612
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
CID 59015330
CID 59015330

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid?
The IUPAC name of 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid (CID 175189091) is 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid is O=C(O)CCCc1ccc(OCC2CO2)cc1.
What is the InChIKey of 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid?
The InChIKey is JQPCVTKJMNRNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13(15)3-1-2-10-4-6-11(7-5-10)16-8-12-9-17-12/h4-7,12H,1-3,8-9H2,(H,14,15).
What are the key properties of 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid?
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid is sourced from PubChem (CID 175189091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).