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

C12H16O6 — CID 18398462

IUPAC1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1(CCO)C=CC(CCO)(C(=O)O)C=C1
InChIInChI=1S/C12H16O6/c13-7-5-11(9(15)16)1-2-12(4-3-11,6-8-14)10(17)18/h1-4,13-14H,5-8H2,(H,15,16)(H,17,18)
InChIKeyPBOMCWKFBJGLJR-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.02
Rot. Bonds6

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

1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 18398462) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID18398462
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1(CCO)C=CC(CCO)(C(=O)O)C=C1
InChIInChI=1S/C12H16O6/c13-7-5-11(9(15)16)1-2-12(4-3-11,6-8-14)10(17)18/h1-4,13-14H,5-8H2,(H,15,16)(H,17,18)
InChIKeyPBOMCWKFBJGLJR-UHFFFAOYSA-N
XLogP0.02
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

1,4-Bis(1-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 18000473
1,4-Bis(hydroxyethyl)terephthalate
CID 18398461
2,2-Bis(but-1-enyl)butanedioic acid
CID 54183717
2-(4-Methoxy-3,3-dimethyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
CID 59917242
1-(Carboxymethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
CID 68366209
6-(Hydroxymethyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 69406452
2,2-bis[(E)-4-hydroxybut-1-enyl]butanedioic acid
CID 88330190
2-[4-(Carboxymethyl)-1,4-dimethylcyclohexa-2,5-dien-1-yl]acetic acid
CID 91425585
6,6-Bis(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 163393159
2,2-Bis(4-hydroxybut-1-enyl)butanedioic acid
CID 173312291
1,4-Bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 174161097
2-(4-Ethyl-1-methoxycarbonylcyclohexa-2,5-dien-1-yl)acetic acid
CID 12168171

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 18398462) is 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is O=C(O)C1(CCO)C=CC(CCO)(C(=O)O)C=C1.
What is the InChIKey of 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is PBOMCWKFBJGLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c13-7-5-11(9(15)16)1-2-12(4-3-11,6-8-14)10(17)18/h1-4,13-14H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 18398462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).