4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid

C14H16O5 — CID 54542362

IUPAC4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC1CC2CCC1O2
InChIInChI=1S/C14H16O5/c1-17-10-4-2-8(14(15)16)6-12(10)19-13-7-9-3-5-11(13)18-9/h2,4,6,9,11,13H,3,5,7H2,1H3,(H,15,16)
InChIKeyZEDATKZHSDPGIY-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.09
Rot. Bonds4

About 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid

4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid (PubChem CID 54542362) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid
PubChem CID54542362
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC1CC2CCC1O2
InChIInChI=1S/C14H16O5/c1-17-10-4-2-8(14(15)16)6-12(10)19-13-7-9-3-5-11(13)18-9/h2,4,6,9,11,13H,3,5,7H2,1H3,(H,15,16)
InChIKeyZEDATKZHSDPGIY-UHFFFAOYSA-N
XLogP2.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid?
The IUPAC name of 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid (CID 54542362) is 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid?
The canonical SMILES for 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid is COc1ccc(C(=O)O)cc1OC1CC2CCC1O2.
What is the InChIKey of 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid?
The InChIKey is ZEDATKZHSDPGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-10-4-2-8(14(15)16)6-12(10)19-13-7-9-3-5-11(13)18-9/h2,4,6,9,11,13H,3,5,7H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid?
4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yloxy)benzoic acid is sourced from PubChem (CID 54542362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).