cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone

C16H16O — CID 142073743

IUPACcyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2=CC=CCC=C2)cc1C
InChIInChI=1S/C16H16O/c1-12-9-10-15(11-13(12)2)16(17)14-7-5-3-4-6-8-14/h3,5-11H,4H2,1-2H3
InChIKeyJHASBYFWIJJGHW-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.93
Rot. Bonds2

About cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone

cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone (PubChem CID 142073743) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
PubChem CID142073743
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Namecyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2=CC=CCC=C2)cc1C
InChIInChI=1S/C16H16O/c1-12-9-10-15(11-13(12)2)16(17)14-7-5-3-4-6-8-14/h3,5-11H,4H2,1-2H3
InChIKeyJHASBYFWIJJGHW-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
CID 143766006
(3,4-dimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43337407
2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
CID 146004410
(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
(2,3-difluoro-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 107515111
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
2-cyclopropyl-1-(3,4-dimethylphenyl)-2-hydroxyethanone
CID 103455717
2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone
CID 143968405
3,4-dihydro-2H-pyran-5-yl-(3,4-dimethylphenyl)methanone
CID 115798228
(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609315
(3,4-dimethylphenyl)-(1-hydroxycyclopentyl)methanone
CID 103447660
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone?
The IUPAC name of cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone (CID 142073743) is cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone?
The canonical SMILES for cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2=CC=CCC=C2)cc1C.
What is the InChIKey of cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone?
The InChIKey is JHASBYFWIJJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-12-9-10-15(11-13(12)2)16(17)14-7-5-3-4-6-8-14/h3,5-11H,4H2,1-2H3.
What are the key properties of cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone?
cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone has a molecular weight of 224.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 142073743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).