1,4-dihydroxycyclohexane-1,2-dicarboxylic acid

C8H12O6 — CID 123591543

IUPAC1,4-dihydroxycyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(O)CCC1(O)C(=O)O
InChIInChI=1S/C8H12O6/c9-4-1-2-8(14,7(12)13)5(3-4)6(10)11/h4-5,9,14H,1-3H2,(H,10,11)(H,12,13)
InChIKeyYBMFGXGEVWBQOU-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.95
Rot. Bonds2

About 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid

1,4-dihydroxycyclohexane-1,2-dicarboxylic acid (PubChem CID 123591543) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dihydroxycyclohexane-1,2-dicarboxylic acid
PubChem CID123591543
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1,4-dihydroxycyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(O)CCC1(O)C(=O)O
InChIInChI=1S/C8H12O6/c9-4-1-2-8(14,7(12)13)5(3-4)6(10)11/h4-5,9,14H,1-3H2,(H,10,11)(H,12,13)
InChIKeyYBMFGXGEVWBQOU-UHFFFAOYSA-N
XLogP-0.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid (CID 123591543) is 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid is O=C(O)C1CC(O)CCC1(O)C(=O)O.
What is the InChIKey of 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid?
The InChIKey is YBMFGXGEVWBQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c9-4-1-2-8(14,7(12)13)5(3-4)6(10)11/h4-5,9,14H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid?
1,4-dihydroxycyclohexane-1,2-dicarboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxycyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 123591543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).