1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H8O4 — CID 19956774

IUPAC1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)C=C(O)C=CC1
InChIInChI=1S/C7H8O4/c8-5-2-1-3-7(11,4-5)6(9)10/h1-2,4,8,11H,3H2,(H,9,10)
InChIKeyLQTXGZWPYNIXNJ-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.20
Rot. Bonds1

About 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 19956774) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID19956774
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(O)C=C(O)C=CC1
InChIInChI=1S/C7H8O4/c8-5-2-1-3-7(11,4-5)6(9)10/h1-2,4,8,11H,3H2,(H,9,10)
InChIKeyLQTXGZWPYNIXNJ-UHFFFAOYSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 19956774) is 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(O)C=C(O)C=CC1.
What is the InChIKey of 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LQTXGZWPYNIXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-5-2-1-3-7(11,4-5)6(9)10/h1-2,4,8,11H,3H2,(H,9,10).
What are the key properties of 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 19956774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).