ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione

C12H18O3 — CID 146417623

IUPACethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C)=C(C)C1=O.CCO
InChIInChI=1S/C10H12O2.C2H6O/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-3/h1-4H3;3H,2H2,1H3
InChIKeySJRISWZLVCQVCD-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.81
Rot. Bonds

About ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione

ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 146417623) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
PubChem CID146417623
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C)=C(C)C1=O.CCO
InChIInChI=1S/C10H12O2.C2H6O/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-3/h1-4H3;3H,2H2,1H3
InChIKeySJRISWZLVCQVCD-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.81
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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Related Compounds

Duroquinol
CID 123772
butan-2-one;(2E)-3,7-dimethylocta-2,6-dienal;methanol
CID 6441131
(E)-5-hydroxy-3,4-dimethylhept-3-en-2-one
CID 87292225
2,6-Dimethylcyclohexa-2,5-diene-1,4-dione;ethanol
CID 91065768
3,4-Dimethylcyclobut-3-ene-1,2-dione;ethanol
CID 91091321
5-Hydroxy-3,4-dimethylhept-3-en-2-one
CID 91463469
Ethane;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
CID 142307349
Methane;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
CID 159493384
2-(9-Hydroxynona-2,7-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 169019392
2-(7-Hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 170534157

Frequently Asked Questions

What is the IUPAC name of ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione (CID 146417623) is ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C)=C(C)C1=O.CCO.
What is the InChIKey of ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SJRISWZLVCQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C2H6O/c1-5-6(2)10(12)8(4)7(3)9(5)11;1-2-3/h1-4H3;3H,2H2,1H3.
What are the key properties of ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione?
ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 210.27 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 146417623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).