3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid

C7H8O4 — CID 573641

IUPAC3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)C=C1
InChIInChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)
InChIKeyHEZMWWAKWCSUCB-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.71
Rot. Bonds1

About 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid

3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 573641) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID573641
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)C=C1
InChIInChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)
InChIKeyHEZMWWAKWCSUCB-UHFFFAOYSA-N
XLogP-0.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 573641) is 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(O)C(O)C=C1.
What is the InChIKey of 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HEZMWWAKWCSUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11).
What are the key properties of 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid?
3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 573641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).