3-[3-(oxan-4-yloxy)propoxy]benzoic acid

C15H20O5 — CID 63073125

IUPAC3-[3-(oxan-4-yloxy)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCOC2CCOCC2)c1
InChIInChI=1S/C15H20O5/c16-15(17)12-3-1-4-14(11-12)20-8-2-7-19-13-5-9-18-10-6-13/h1,3-4,11,13H,2,5-10H2,(H,16,17)
InChIKeyCCLJMWKGTDWCST-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.35
Rot. Bonds7

About 3-[3-(oxan-4-yloxy)propoxy]benzoic acid

3-[3-(oxan-4-yloxy)propoxy]benzoic acid (PubChem CID 63073125) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[3-(oxan-4-yloxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(oxan-4-yloxy)propoxy]benzoic acid
PubChem CID63073125
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[3-(oxan-4-yloxy)propoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCCOC2CCOCC2)c1
InChIInChI=1S/C15H20O5/c16-15(17)12-3-1-4-14(11-12)20-8-2-7-19-13-5-9-18-10-6-13/h1,3-4,11,13H,2,5-10H2,(H,16,17)
InChIKeyCCLJMWKGTDWCST-UHFFFAOYSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.35
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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Related Compounds

3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
3-(oxan-4-yloxy)benzoic acid
CID 23149060
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-[5-(9H-fluoren-9-yl)pentoxy]benzoic acid
CID 10406961
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
4-[2-(3-chlorophenoxy)ethoxy]oxane
CID 172730478
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
CID 176896238
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
CID 120535508

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-yloxy)propoxy]benzoic acid?
The IUPAC name of 3-[3-(oxan-4-yloxy)propoxy]benzoic acid (CID 63073125) is 3-[3-(oxan-4-yloxy)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(oxan-4-yloxy)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(oxan-4-yloxy)propoxy]benzoic acid is O=C(O)c1cccc(OCCCOC2CCOCC2)c1.
What is the InChIKey of 3-[3-(oxan-4-yloxy)propoxy]benzoic acid?
The InChIKey is CCLJMWKGTDWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c16-15(17)12-3-1-4-14(11-12)20-8-2-7-19-13-5-9-18-10-6-13/h1,3-4,11,13H,2,5-10H2,(H,16,17).
What are the key properties of 3-[3-(oxan-4-yloxy)propoxy]benzoic acid?
3-[3-(oxan-4-yloxy)propoxy]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-yloxy)propoxy]benzoic acid is sourced from PubChem (CID 63073125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).