4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid

C13H16O4 — CID 155328285

IUPAC4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid
SMILESCc1cccc(C2OC2OCCCC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9-4-2-5-10(8-9)12-13(17-12)16-7-3-6-11(14)15/h2,4-5,8,12-13H,3,6-7H2,1H3,(H,14,15)
InChIKeyVACBHHZHJVZPKE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.27
Rot. Bonds6

About 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid

4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid (PubChem CID 155328285) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid
PubChem CID155328285
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid
SMILESCc1cccc(C2OC2OCCCC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9-4-2-5-10(8-9)12-13(17-12)16-7-3-6-11(14)15/h2,4-5,8,12-13H,3,6-7H2,1H3,(H,14,15)
InChIKeyVACBHHZHJVZPKE-UHFFFAOYSA-N
XLogP2.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid (CID 155328285) is 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid is Cc1cccc(C2OC2OCCCC(=O)O)c1.
What is the InChIKey of 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid?
The InChIKey is VACBHHZHJVZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-4-2-5-10(8-9)12-13(17-12)16-7-3-6-11(14)15/h2,4-5,8,12-13H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid?
4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)oxiran-2-yl]oxybutanoic acid is sourced from PubChem (CID 155328285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).