2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone

C16H18O — CID 139924242

IUPAC2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone
SMILESCC1(C)C=CC(CC(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H18O/c1-16(2)10-8-13(9-11-16)12-15(17)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyAJTFAPZOPSAAEG-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.17
Rot. Bonds3

About 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone

2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone (PubChem CID 139924242) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone
PubChem CID139924242
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone
SMILESCC1(C)C=CC(CC(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H18O/c1-16(2)10-8-13(9-11-16)12-15(17)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyAJTFAPZOPSAAEG-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
4-cyclohexa-1,5-dien-1-yl-1-phenylbutane-1,3-dione
CID 142011861
1-phenyl(111C)propan-1-one
CID 11159350
1,3-bis(5-phenacylfuran-2-yl)propan-2-one
CID 57381075
(1-methylcyclopropyl) benzoate
CID 14416714
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
N-(1-methyl-4-phenacyloxycyclohexa-2,4-dien-1-yl)acetamide
CID 86737702
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone (CID 139924242) is 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone is CC1(C)C=CC(CC(=O)c2ccccc2)=CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone?
The InChIKey is AJTFAPZOPSAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-16(2)10-8-13(9-11-16)12-15(17)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone?
2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone has a molecular weight of 226.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone is sourced from PubChem (CID 139924242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).