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

C12H14O6-2 — CID 18398461

IUPAC1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate
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)/p-2
InChIKeyPBOMCWKFBJGLJR-UHFFFAOYSA-L
MW254.24 g/mol
LogP-2.65
Rot. Bonds6

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

1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate (PubChem CID 18398461) has the molecular formula C12H14O6-2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate.

Molecular Properties

Compound Name1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate
PubChem CID18398461
Molecular FormulaC12H14O6-2
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate
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)/p-2
InChIKeyPBOMCWKFBJGLJR-UHFFFAOYSA-L
XLogP-2.65
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The IUPAC name of 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate (CID 18398461) is 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate.
What is the SMILES notation for 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
The canonical SMILES for 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate 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-dicarboxylate?
The InChIKey is PBOMCWKFBJGLJR-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate?
1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of -2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylate is sourced from PubChem (CID 18398461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).