5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one

C13H16O3 — CID 104985826

IUPAC5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one
SMILESCC(C)(O)COc1ccc2c(c1)CCC2=O
InChIInChI=1S/C13H16O3/c1-13(2,15)8-16-10-4-5-11-9(7-10)3-6-12(11)14/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyOTVUCIBCAMGCBL-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.97
Rot. Bonds3

About 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one

5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one (PubChem CID 104985826) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one
PubChem CID104985826
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one
SMILESCC(C)(O)COc1ccc2c(c1)CCC2=O
InChIInChI=1S/C13H16O3/c1-13(2,15)8-16-10-4-5-11-9(7-10)3-6-12(11)14/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyOTVUCIBCAMGCBL-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
CID 86266
5,6-Dimethoxy-1-indanone
CID 75018
4'-Acetylbenzo-18-crown 6-Ether
CID 3660800
Ethanone, 1-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-
CID 3038641
6-Methoxy-2-methyl-2,3-dihydro-1H-inden-1-one
CID 231178
[4-(2-Hydroxyethoxy)phenyl](phenyl)methanone
CID 3090643
p-(Pentyloxy)acetophenone
CID 79598
1-{4-[(2-Methylphenyl)methoxy]phenyl}ethan-1-one
CID 5200300
5-(4,4,4-Trifluorobutoxy)-1-indanone
CID 11708681
5,6-Dimethoxy-3-phenylindan-1-one
CID 2810159
5,6-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
CID 10878304
4-methoxy-2-methyl-2,3-dihydro-1H-inden-1-one
CID 13692942

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one (CID 104985826) is 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one is CC(C)(O)COc1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one?
The InChIKey is OTVUCIBCAMGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,15)8-16-10-4-5-11-9(7-10)3-6-12(11)14/h4-5,7,15H,3,6,8H2,1-2H3.
What are the key properties of 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one?
5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-2-methylpropoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 104985826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).