3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C8H8O4 — CID 821411

IUPAC3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3
InChIKeyWJSQCAWGGRFZJK-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.80
Rot. Bonds1

About 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 821411) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID821411
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3
InChIKeyWJSQCAWGGRFZJK-UHFFFAOYSA-N
XLogP0.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 821411) is 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is CCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WJSQCAWGGRFZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3.
What are the key properties of 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 168.15 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 821411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).