2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione

C16H14O2 — CID 10776304

IUPAC2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(/C=C/C2=CC(=O)C=CC2=O)cc1C
InChIInChI=1S/C16H14O2/c1-11-3-4-13(9-12(11)2)5-6-14-10-15(17)7-8-16(14)18/h3-10H,1-2H3/b6-5+
InChIKeyWWTLRZBNQFREPV-AATRIKPKSA-N
MW238.29 g/mol
LogP2.95
Rot. Bonds2

About 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione

2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10776304) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10776304
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(/C=C/C2=CC(=O)C=CC2=O)cc1C
InChIInChI=1S/C16H14O2/c1-11-3-4-13(9-12(11)2)5-6-14-10-15(17)7-8-16(14)18/h3-10H,1-2H3/b6-5+
InChIKeyWWTLRZBNQFREPV-AATRIKPKSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.95
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

2,4-Dimethylacetophenone
CID 6985
Ethanone, 1-(2,4,6-trimethylphenyl)-
CID 15461
6-Acetyltetralin
CID 69885
1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione
CID 2427416
2,4,6-Trimethylbenzophenone
CID 70380
3,4-Dimethylacetophenone
CID 77193
4-(2,3,6-Trimethylphenyl)but-3-en-2-one
CID 53426133
Ethanone, 1-(2,5-dimethylphenyl)-
CID 75061
7-Methyltetralone
CID 89147
1,2-Bis(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 1972026
Chimaphilin
CID 101211
Salvisyrianone
CID 11771368

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione (CID 10776304) is 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione is Cc1ccc(/C=C/C2=CC(=O)C=CC2=O)cc1C.
What is the InChIKey of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WWTLRZBNQFREPV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14O2/c1-11-3-4-13(9-12(11)2)5-6-14-10-15(17)7-8-16(14)18/h3-10H,1-2H3/b6-5+.
What are the key properties of 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 238.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10776304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).