3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one

C14H18O3 — CID 162919983

IUPAC3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(O)C(C)C2=O
InChIInChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,14-15,17H,4-5H2,1-3H3
InChIKeyROMHAAKXDLTBQF-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.70
Rot. Bonds2

About 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one

3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one (PubChem CID 162919983) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one
PubChem CID162919983
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(O)C(C)C2=O
InChIInChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,14-15,17H,4-5H2,1-3H3
InChIKeyROMHAAKXDLTBQF-UHFFFAOYSA-N
XLogP1.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pterosin B
CID 115049
(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
(R)-3,7-Dimethyl-5-indanecarboxylic acid
CID 10797750
(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
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
3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
CID 5320783
Pterosin Z
CID 134977
7-Formyl-3-methoxy-5-methylindanone
CID 11820228

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one (CID 162919983) is 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one is Cc1cc2c(c(C)c1CCO)C(O)C(C)C2=O.
What is the InChIKey of 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one?
The InChIKey is ROMHAAKXDLTBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,14-15,17H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one?
3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-hydroxyethyl)-2,4,6-trimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 162919983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).