4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid

C13H16O4 — CID 150255724

IUPAC4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCOCC2CO2)cc1
InChIInChI=1S/C13H16O4/c14-13(15)11-5-3-10(4-6-11)2-1-7-16-8-12-9-17-12/h3-6,12H,1-2,7-9H2,(H,14,15)
InChIKeyGANAJQYZAIVBKA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.73
Rot. Bonds7

About 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid

4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid (PubChem CID 150255724) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
PubChem CID150255724
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCOCC2CO2)cc1
InChIInChI=1S/C13H16O4/c14-13(15)11-5-3-10(4-6-11)2-1-7-16-8-12-9-17-12/h3-6,12H,1-2,7-9H2,(H,14,15)
InChIKeyGANAJQYZAIVBKA-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-propylphenyl)propoxymethyl]oxirane
CID 160627488
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
CID 67025841
2-[3-(4-ethenylphenyl)propoxymethyl]oxirane
CID 141222806
4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
CID 23468115
2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane
CID 175238935
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid
CID 67087183
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
4-[2-(oxolan-2-ylmethoxy)ethoxy]benzoic acid
CID 43532303
bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone
CID 22123760
4-[3-[[(2R)-oxolan-2-yl]methoxy]propylsulfamoyl]benzoic acid
CID 95153822

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid?
The IUPAC name of 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid (CID 150255724) is 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid.
What is the SMILES notation for 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid?
The canonical SMILES for 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid is O=C(O)c1ccc(CCCOCC2CO2)cc1.
What is the InChIKey of 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid?
The InChIKey is GANAJQYZAIVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13(15)11-5-3-10(4-6-11)2-1-7-16-8-12-9-17-12/h3-6,12H,1-2,7-9H2,(H,14,15).
What are the key properties of 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid?
4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid is sourced from PubChem (CID 150255724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).