2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one

C13H16O2 — CID 58951213

IUPAC2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one
SMILESCc1ccc2c(c1)C(=O)C(C)(CCO)C2
InChIInChI=1S/C13H16O2/c1-9-3-4-10-8-13(2,5-6-14)12(15)11(10)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyJMSHSUYSPDXAGF-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.12
Rot. Bonds2

About 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one

2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one (PubChem CID 58951213) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one
PubChem CID58951213
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one
SMILESCc1ccc2c(c1)C(=O)C(C)(CCO)C2
InChIInChI=1S/C13H16O2/c1-9-3-4-10-8-13(2,5-6-14)12(15)11(10)7-9/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyJMSHSUYSPDXAGF-UHFFFAOYSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Celestolide
CID 61585
(2S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one
CID 135017
Pterosin C
CID 186209
(R)-Pterosin B
CID 5320780
Trazeolide
CID 444705
Pterosin B
CID 115049
(2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
CID 21633068
(2R,3S)-Pterosin C
CID 46850077
Pterosin N
CID 148710
3,3,5,6-Tetramethyl-1-indanone
CID 599689
6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
CID 5320779
3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
CID 5320782

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one?
The IUPAC name of 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one (CID 58951213) is 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one?
The canonical SMILES for 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one is Cc1ccc2c(c1)C(=O)C(C)(CCO)C2.
What is the InChIKey of 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one?
The InChIKey is JMSHSUYSPDXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-3-4-10-8-13(2,5-6-14)12(15)11(10)7-9/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one?
2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one is sourced from PubChem (CID 58951213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).