1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H8O5 — CID 66777628

IUPAC1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)C=CC=C(O)C1O
InChIInChI=1S/C7H8O5/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,8-9,12H,(H,10,11)
InChIKeyMREOCELPUHUZRZ-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.83
Rot. Bonds1

About 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid

1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66777628) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66777628
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)C=CC=C(O)C1O
InChIInChI=1S/C7H8O5/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,8-9,12H,(H,10,11)
InChIKeyMREOCELPUHUZRZ-UHFFFAOYSA-N
XLogP-0.83
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 66777628) is 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(O)C=CC=C(O)C1O.
What is the InChIKey of 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MREOCELPUHUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,8-9,12H,(H,10,11).
What are the key properties of 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66777628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).