2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione

C8H8O3 — CID 15965620

IUPAC2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCO)=C1
InChIInChI=1S/C8H8O3/c9-4-3-6-5-7(10)1-2-8(6)11/h1-2,5,9H,3-4H2
InChIKeyWHQBBZVPUDDZTH-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.00
Rot. Bonds2

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

2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 15965620) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID15965620
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCO)=C1
InChIInChI=1S/C8H8O3/c9-4-3-6-5-7(10)1-2-8(6)11/h1-2,5,9H,3-4H2
InChIKeyWHQBBZVPUDDZTH-UHFFFAOYSA-N
XLogP0.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione (CID 15965620) is 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCO)=C1.
What is the InChIKey of 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WHQBBZVPUDDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-4-3-6-5-7(10)1-2-8(6)11/h1-2,5,9H,3-4H2.
What are the key properties of 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione?
2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).