4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid

C19H25NO4 — CID 5271215

IUPAC4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid
SMILESCc1cc(CCCCCCCCOc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C19H25NO4/c1-15-14-18(24-20-15)8-6-4-2-3-5-7-13-23-17-11-9-16(10-12-17)19(21)22/h9-12,14H,2-8,13H2,1H3,(H,21,22)
InChIKeySCKSIWFBQNPNST-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.64
Rot. Bonds11

About 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid

4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid (PubChem CID 5271215) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid.

Molecular Properties

Compound Name4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid
PubChem CID5271215
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid
SMILESCc1cc(CCCCCCCCOc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C19H25NO4/c1-15-14-18(24-20-15)8-6-4-2-3-5-7-13-23-17-11-9-16(10-12-17)19(21)22/h9-12,14H,2-8,13H2,1H3,(H,21,22)
InChIKeySCKSIWFBQNPNST-UHFFFAOYSA-N
XLogP4.64
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid?
The IUPAC name of 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid (CID 5271215) is 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid.
What is the SMILES notation for 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid?
The canonical SMILES for 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid is Cc1cc(CCCCCCCCOc2ccc(C(=O)O)cc2)on1.
What is the InChIKey of 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid?
The InChIKey is SCKSIWFBQNPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-15-14-18(24-20-15)8-6-4-2-3-5-7-13-23-17-11-9-16(10-12-17)19(21)22/h9-12,14H,2-8,13H2,1H3,(H,21,22).
What are the key properties of 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid?
4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid has a molecular weight of 331.41 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-methyl-1,2-oxazol-5-yl)octoxy]benzoic acid is sourced from PubChem (CID 5271215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).