1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

C12H16O6 — CID 18000473

IUPAC1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC(O)C1(C(=O)O)C=CC(C(=O)O)(C(C)O)C=C1
InChIInChI=1S/C12H16O6/c1-7(13)11(9(15)16)3-5-12(6-4-11,8(2)14)10(17)18/h3-8,13-14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyPFJYAOUSCXUAOC-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.02
Rot. Bonds4

About 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 18000473) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID18000473
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC(O)C1(C(=O)O)C=CC(C(=O)O)(C(C)O)C=C1
InChIInChI=1S/C12H16O6/c1-7(13)11(9(15)16)3-5-12(6-4-11,8(2)14)10(17)18/h3-8,13-14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyPFJYAOUSCXUAOC-UHFFFAOYSA-N
XLogP0.02
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 18000473) is 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is CC(O)C1(C(=O)O)C=CC(C(=O)O)(C(C)O)C=C1.
What is the InChIKey of 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is PFJYAOUSCXUAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)11(9(15)16)3-5-12(6-4-11,8(2)14)10(17)18/h3-8,13-14H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 18000473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).