3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H8O5 — CID 67823854

IUPAC3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(O)C=CC1(O)O
InChIInChI=1S/C7H8O5/c8-4-1-2-7(11,12)5(3-4)6(9)10/h1-3,5,8,11-12H,(H,9,10)
InChIKeyNZCQKMFBNQSFSA-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.62
Rot. Bonds1

About 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid

3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67823854) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67823854
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(O)C=CC1(O)O
InChIInChI=1S/C7H8O5/c8-4-1-2-7(11,12)5(3-4)6(9)10/h1-3,5,8,11-12H,(H,9,10)
InChIKeyNZCQKMFBNQSFSA-UHFFFAOYSA-N
XLogP-0.62
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 ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 67823854) is 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(O)C=CC1(O)O.
What is the InChIKey of 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NZCQKMFBNQSFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-4-1-2-7(11,12)5(3-4)6(9)10/h1-3,5,8,11-12H,(H,9,10).
What are the key properties of 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid?
3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.62, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67823854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).