phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone

C16H18O — CID 22602192

IUPACphenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
SMILESCC1=CC=C(C(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C16H18O/c1-12-9-10-14(11-16(12,2)3)15(17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyMKPBLFLXVHTXOH-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.17
Rot. Bonds2

About phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone

phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone (PubChem CID 22602192) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone.

Molecular Properties

Compound Namephenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
PubChem CID22602192
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Namephenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
SMILESCC1=CC=C(C(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C16H18O/c1-12-9-10-14(11-16(12,2)3)15(17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyMKPBLFLXVHTXOH-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
1-azidopyrene;(4-methoxy-5,5-dimethylcyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 158777737
(6-acetyloxy-4-benzoyl-2,6-dimethylcyclohexa-1,3-dien-1-yl) acetate
CID 70524005
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;ethane;toluene
CID 157406780
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781

Frequently Asked Questions

What is the IUPAC name of phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone?
The IUPAC name of phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone (CID 22602192) is phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone.
What is the SMILES notation for phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone?
The canonical SMILES for phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone is CC1=CC=C(C(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone?
The InChIKey is MKPBLFLXVHTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-12-9-10-14(11-16(12,2)3)15(17)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone?
phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone has a molecular weight of 226.32 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone is sourced from PubChem (CID 22602192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).