3-benzyl-2,2-dimethyl-3H-inden-1-one

C18H18O — CID 177395573

IUPAC3-benzyl-2,2-dimethyl-3H-inden-1-one
SMILESCC1(C)C(=O)c2ccccc2C1Cc1ccccc1
InChIInChI=1S/C18H18O/c1-18(2)16(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-11,16H,12H2,1-2H3
InChIKeyZQKIFNFSKRPGKD-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.24
Rot. Bonds2

About 3-benzyl-2,2-dimethyl-3H-inden-1-one

3-benzyl-2,2-dimethyl-3H-inden-1-one (PubChem CID 177395573) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-benzyl-2,2-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name3-benzyl-2,2-dimethyl-3H-inden-1-one
PubChem CID177395573
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name3-benzyl-2,2-dimethyl-3H-inden-1-one
SMILESCC1(C)C(=O)c2ccccc2C1Cc1ccccc1
InChIInChI=1S/C18H18O/c1-18(2)16(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-11,16H,12H2,1-2H3
InChIKeyZQKIFNFSKRPGKD-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R)-1-benzylspiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one
CID 11616801
3-benzyl-3H-2-benzothiophen-1-one
CID 56970906
2,2-difluoro-3-(2-methylpropyl)-3H-inden-1-one
CID 164827511
2-benzyl-1,3,3-trimethylpiperidin-4-one
CID 21448643
4-benzyl-4H-isoquinolin-1-one
CID 69359963
3-benzyl-2,3-dihydroisoindole-1-thione
CID 102444640
(2R,3R)-3-hydroxy-2-methyl-2-phenyl-3H-inden-1-one
CID 156789508
1,3-dibenzyl-2,2-dimethylpiperidin-4-one
CID 146657823
4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one
CID 11778428
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
5-benzyl-4-hydroxy-3-methyl-4-phenylcyclopent-2-en-1-one
CID 141477439
6-benzyl-4-chloro-1,5-dimethylcyclohexa-2,4-dien-1-ol
CID 141264245

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,2-dimethyl-3H-inden-1-one?
The IUPAC name of 3-benzyl-2,2-dimethyl-3H-inden-1-one (CID 177395573) is 3-benzyl-2,2-dimethyl-3H-inden-1-one.
What is the SMILES notation for 3-benzyl-2,2-dimethyl-3H-inden-1-one?
The canonical SMILES for 3-benzyl-2,2-dimethyl-3H-inden-1-one is CC1(C)C(=O)c2ccccc2C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2,2-dimethyl-3H-inden-1-one?
The InChIKey is ZQKIFNFSKRPGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-18(2)16(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-11,16H,12H2,1-2H3.
What are the key properties of 3-benzyl-2,2-dimethyl-3H-inden-1-one?
3-benzyl-2,2-dimethyl-3H-inden-1-one has a molecular weight of 250.34 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,2-dimethyl-3H-inden-1-one is sourced from PubChem (CID 177395573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).