4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid

C9H8O5 — CID 143286491

IUPAC4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)OC1=CC=C(C(=O)O)CC=C1
InChIInChI=1S/C9H8O5/c10-8(11)6-2-1-3-7(5-4-6)14-9(12)13/h1,3-5H,2H2,(H,10,11)(H,12,13)
InChIKeyDJHIJNHZWCGYBR-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.54
Rot. Bonds2

About 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid

4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 143286491) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID143286491
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)OC1=CC=C(C(=O)O)CC=C1
InChIInChI=1S/C9H8O5/c10-8(11)6-2-1-3-7(5-4-6)14-9(12)13/h1,3-5H,2H2,(H,10,11)(H,12,13)
InChIKeyDJHIJNHZWCGYBR-UHFFFAOYSA-N
XLogP1.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid (CID 143286491) is 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid is O=C(O)OC1=CC=C(C(=O)O)CC=C1.
What is the InChIKey of 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is DJHIJNHZWCGYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-8(11)6-2-1-3-7(5-4-6)14-9(12)13/h1,3-5H,2H2,(H,10,11)(H,12,13).
What are the key properties of 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid?
4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 143286491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).