2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid

C9H8O4 — CID 12557642

IUPAC2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid
SMILESO=C(O)Cc1ccccc(=O)c1O
InChIInChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKeyDGLQAXAPAGQJPU-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.38
Rot. Bonds2

About 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid

2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid (PubChem CID 12557642) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid
PubChem CID12557642
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid
SMILESO=C(O)Cc1ccccc(=O)c1O
InChIInChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKeyDGLQAXAPAGQJPU-UHFFFAOYSA-N
XLogP0.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid?
The IUPAC name of 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid (CID 12557642) is 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid.
What is the SMILES notation for 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid?
The canonical SMILES for 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid is O=C(O)Cc1ccccc(=O)c1O.
What is the InChIKey of 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid?
The InChIKey is DGLQAXAPAGQJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12).
What are the key properties of 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid?
2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid has a molecular weight of 180.16 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)acetic acid is sourced from PubChem (CID 12557642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).