2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

C10H12O4 — CID 44631009

IUPAC2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(O)C(=O)C(CC)=C(O)C1=O
InChIInChI=1S/C10H12O4/c1-3-5-7(11)9(13)6(4-2)10(14)8(5)12/h11,14H,3-4H2,1-2H3
InChIKeyOMFNTGADVAMGHG-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.58
Rot. Bonds2

About 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 44631009) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID44631009
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(O)C(=O)C(CC)=C(O)C1=O
InChIInChI=1S/C10H12O4/c1-3-5-7(11)9(13)6(4-2)10(14)8(5)12/h11,14H,3-4H2,1-2H3
InChIKeyOMFNTGADVAMGHG-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.58
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 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 44631009) is 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione is CCC1=C(O)C(=O)C(CC)=C(O)C1=O.
What is the InChIKey of 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is OMFNTGADVAMGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-5-7(11)9(13)6(4-2)10(14)8(5)12/h11,14H,3-4H2,1-2H3.
What are the key properties of 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione?
2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 196.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44631009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).