3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid

C13H16O5 — CID 63557403

IUPAC3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOC2CCOC2)c1
InChIInChI=1S/C13H16O5/c14-13(15)10-2-1-3-11(8-10)17-6-7-18-12-4-5-16-9-12/h1-3,8,12H,4-7,9H2,(H,14,15)
InChIKeyGVNOWAULVXUWRZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.57
Rot. Bonds6

About 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid

3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid (PubChem CID 63557403) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
PubChem CID63557403
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOC2CCOC2)c1
InChIInChI=1S/C13H16O5/c14-13(15)10-2-1-3-11(8-10)17-6-7-18-12-4-5-16-9-12/h1-3,8,12H,4-7,9H2,(H,14,15)
InChIKeyGVNOWAULVXUWRZ-UHFFFAOYSA-N
XLogP1.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.57
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-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 76998768
3-[2-(oxetan-3-yloxy)ethoxy]benzohydrazide
CID 102608462
3-(oxan-4-yloxy)benzoic acid
CID 23149060
3-[2-(3-cyclopropylmorpholin-4-yl)ethoxy]benzoic acid
CID 136575380
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 136550798
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
4-[2-(3-chlorophenoxy)ethoxy]oxane
CID 172730478
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
CID 63557243
3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid
CID 125165387

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid (CID 63557403) is 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid is O=C(O)c1cccc(OCCOC2CCOC2)c1.
What is the InChIKey of 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid?
The InChIKey is GVNOWAULVXUWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-13(15)10-2-1-3-11(8-10)17-6-7-18-12-4-5-16-9-12/h1-3,8,12H,4-7,9H2,(H,14,15).
What are the key properties of 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid?
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid is sourced from PubChem (CID 63557403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).