1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

C7H10O6 — CID 630

IUPAC1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)
InChIKeyWVMWZWGZRAXUBK-UHFFFAOYSA-N
MW190.15 g/mol
LogP-2.11
Rot. Bonds1

About 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid (PubChem CID 630) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
PubChem CID630
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1CC(O)(C(=O)O)CC(O)C1O
InChIInChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)
InChIKeyWVMWZWGZRAXUBK-UHFFFAOYSA-N
XLogP-2.11
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid (CID 630) is 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid is O=C1CC(O)(C(=O)O)CC(O)C1O.
What is the InChIKey of 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is WVMWZWGZRAXUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12).
What are the key properties of 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid?
1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 190.15 g/mol, XLogP of -2.11, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).