3,3,6-trimethyl-2H-inden-1-one

C12H14O — CID 594538

IUPAC3,3,6-trimethyl-2H-inden-1-one
SMILESCc1ccc2c(c1)C(=O)CC2(C)C
InChIInChI=1S/C12H14O/c1-8-4-5-10-9(6-8)11(13)7-12(10,2)3/h4-6H,7H2,1-3H3
InChIKeyBBBFALQBOTUYTC-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.86
Rot. Bonds

About 3,3,6-trimethyl-2H-inden-1-one

3,3,6-trimethyl-2H-inden-1-one (PubChem CID 594538) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3,3,6-trimethyl-2H-inden-1-one.

Molecular Properties

Compound Name3,3,6-trimethyl-2H-inden-1-one
PubChem CID594538
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3,3,6-trimethyl-2H-inden-1-one
SMILESCc1ccc2c(c1)C(=O)CC2(C)C
InChIInChI=1S/C12H14O/c1-8-4-5-10-9(6-8)11(13)7-12(10,2)3/h4-6H,7H2,1-3H3
InChIKeyBBBFALQBOTUYTC-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3,6-trimethyl-2H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-2H-inden-1-one?
The IUPAC name of 3,3,6-trimethyl-2H-inden-1-one (CID 594538) is 3,3,6-trimethyl-2H-inden-1-one.
What is the SMILES notation for 3,3,6-trimethyl-2H-inden-1-one?
The canonical SMILES for 3,3,6-trimethyl-2H-inden-1-one is Cc1ccc2c(c1)C(=O)CC2(C)C.
What is the InChIKey of 3,3,6-trimethyl-2H-inden-1-one?
The InChIKey is BBBFALQBOTUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-8-4-5-10-9(6-8)11(13)7-12(10,2)3/h4-6H,7H2,1-3H3.
What are the key properties of 3,3,6-trimethyl-2H-inden-1-one?
3,3,6-trimethyl-2H-inden-1-one has a molecular weight of 174.24 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-2H-inden-1-one is sourced from PubChem (CID 594538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).