2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid

C8H8O4 — CID 68656382

IUPAC2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)C1=C(O)C(O)=CC=CC1
InChIInChI=1S/C8H8O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-2,4,9-10H,3H2,(H,11,12)
InChIKeyOHGPDBUVPXXFIF-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.28
Rot. Bonds1

About 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid

2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 68656382) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID68656382
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid
SMILESO=C(O)C1=C(O)C(O)=CC=CC1
InChIInChI=1S/C8H8O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-2,4,9-10H,3H2,(H,11,12)
InChIKeyOHGPDBUVPXXFIF-UHFFFAOYSA-N
XLogP1.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid (CID 68656382) is 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid is O=C(O)C1=C(O)C(O)=CC=CC1.
What is the InChIKey of 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is OHGPDBUVPXXFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-2,4,9-10H,3H2,(H,11,12).
What are the key properties of 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid?
2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxycyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 68656382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).