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

C8H8O3 — CID 14951782

IUPAC4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCCC1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C8H8O3/c1-2-5-3-7(10)8(11)4-6(5)9/h3-4,9H,2H2,1H3
InChIKeyCGLDQIUZTMNJSV-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.92
Rot. Bonds1

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

4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 14951782) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID14951782
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCCC1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C8H8O3/c1-2-5-3-7(10)8(11)4-6(5)9/h3-4,9H,2H2,1H3
InChIKeyCGLDQIUZTMNJSV-UHFFFAOYSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-5-methylquinone
CID 69212
Npc68298
CID 550690
Acetylfilicinic acid
CID 537704
2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-5-hydroxy-
CID 14496021
Ortho-quinone methide
CID 137287102
2-Hydroxy-3-methyl-5-(3-methylbut-2-enyl)-1,4-benzoquinone
CID 6480939
2-[(E)-3-hydroxy-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 9815511
4-Hydroxy-5-pentylcyclohexa-3,5-diene-1,2-dione
CID 53326272
Piperogalone
CID 10831180
4-Hydroxy-2,4,5-trimethyl-2,5-cyclohexadien-1-one
CID 586396
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-3,5,6-trimethyl-
CID 597139
Methylphoracetophenone
CID 25201494

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione (CID 14951782) is 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione is CCC1=CC(=O)C(=O)C=C1O.
What is the InChIKey of 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is CGLDQIUZTMNJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-5-3-7(10)8(11)4-6(5)9/h3-4,9H,2H2,1H3.
What are the key properties of 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione?
4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 152.15 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14951782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).