2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one

C13H16O2 — CID 139680058

IUPAC2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one
SMILESCc1ccc2c(c1)C(=O)C(CO)C2(C)C
InChIInChI=1S/C13H16O2/c1-8-4-5-10-9(6-8)12(15)11(7-14)13(10,2)3/h4-6,11,14H,7H2,1-3H3
InChIKeyRUBXBYHEKAYYGA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.08
Rot. Bonds1

About 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one

2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one (PubChem CID 139680058) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one
PubChem CID139680058
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one
SMILESCc1ccc2c(c1)C(=O)C(CO)C2(C)C
InChIInChI=1S/C13H16O2/c1-8-4-5-10-9(6-8)12(15)11(7-14)13(10,2)3/h4-6,11,14H,7H2,1-3H3
InChIKeyRUBXBYHEKAYYGA-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclopentane]-1-one
CID 54039918
2-(2-hydroxyethyl)-2,6-dimethyl-3H-inden-1-one
CID 58951213
(2S)-2-but-2-enyl-6-methylspiro[2H-indene-3,1'-cyclohexane]-1-one
CID 67636665
(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
CID 67714106
3,3,6-trimethyl-2H-inden-1-one
CID 594538
1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one
CID 123720628
2-(1,5-dimethyl-3-oxo-2H-inden-1-yl)acetic acid
CID 82158605
(4S)-4-hydroxy-4,7-dimethyl-2,3-dihydronaphthalen-1-one
CID 102352796
4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 85401037
ethane;2,3,3,6-tetramethylisoindol-1-one
CID 176997252
4,4,7-trimethylisothiochromene-1,3-dione
CID 21428690
(2R,3S)-1,1,2,3,4,4,6-heptamethyl-2,3-dihydronaphthalene
CID 165351441

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one?
The IUPAC name of 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one (CID 139680058) is 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one is Cc1ccc2c(c1)C(=O)C(CO)C2(C)C.
What is the InChIKey of 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one?
The InChIKey is RUBXBYHEKAYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-4-5-10-9(6-8)12(15)11(7-14)13(10,2)3/h4-6,11,14H,7H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one?
2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,3,6-trimethyl-2H-inden-1-one is sourced from PubChem (CID 139680058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).