2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H12O10 — CID 70394725

IUPAC2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C(O)=C1
InChIInChI=1S/C6H8O7.C6H4O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-4-1-2-5(8)6(9)3-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3,9H
InChIKeyIRFDWPBGUSLZEY-UHFFFAOYSA-N
MW316.22 g/mol
LogP-1.11
Rot. Bonds5

About 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70394725) has the molecular formula C12H12O10 and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70394725
Molecular FormulaC12H12O10
Molecular Weight316.22 g/mol
Exact Mass316.04
IUPAC Name2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C(O)=C1
InChIInChI=1S/C6H8O7.C6H4O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-4-1-2-5(8)6(9)3-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3,9H
InChIKeyIRFDWPBGUSLZEY-UHFFFAOYSA-N
XLogP-1.11
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70394725) is 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C(O)=C1.
What is the InChIKey of 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IRFDWPBGUSLZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C6H4O3/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-4-1-2-5(8)6(9)3-4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-3,9H.
What are the key properties of 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 316.22 g/mol, XLogP of -1.11, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70394725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).