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

C12H16O2 — CID 13351147

IUPAC2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(CC)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H16O2/c1-5-9-10(6-2)12(14)8(4)7(3)11(9)13/h5-6H2,1-4H3
InChIKeyBPNCBCPAZYLGFJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.59
Rot. Bonds2

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

2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 13351147) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID13351147
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(CC)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H16O2/c1-5-9-10(6-2)12(14)8(4)7(3)11(9)13/h5-6H2,1-4H3
InChIKeyBPNCBCPAZYLGFJ-UHFFFAOYSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Duroquinone
CID 68238
2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone
CID 642530
2,3-Dimethyl-2-cyclohexen-1-one
CID 10887898
5,6-Dimethyl-5-hepten-2-one
CID 69641
Plastoquinone-1
CID 10219885
2-Hepten-4-one, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (6Z)-
CID 91698329
5-Ethyl-4-methylhept-4-en-3-one
CID 543221
Plastoquinone 3
CID 131751487
2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 12003027
2,3,5-trimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 15839617
2-Methyl-6-(3-methyl-2-butenyl)benzo-1,4-quinone
CID 6480938
2-(1-Methylethylidene)cyclohexanone
CID 26252

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione (CID 13351147) is 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione is CCC1=C(CC)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BPNCBCPAZYLGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-9-10(6-2)12(14)8(4)7(3)11(9)13/h5-6H2,1-4H3.
What are the key properties of 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione?
2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 192.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-5,6-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13351147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).