3,3,4-trimethyl-2H-inden-1-one

C12H14O — CID 22924740

IUPAC3,3,4-trimethyl-2H-inden-1-one
SMILESCc1cccc2c1C(C)(C)CC2=O
InChIInChI=1S/C12H14O/c1-8-5-4-6-9-10(13)7-12(2,3)11(8)9/h4-6H,7H2,1-3H3
InChIKeyWYBLUALQCDVLKJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.86
Rot. Bonds

About 3,3,4-trimethyl-2H-inden-1-one

3,3,4-trimethyl-2H-inden-1-one (PubChem CID 22924740) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3,3,4-trimethyl-2H-inden-1-one.

Molecular Properties

Compound Name3,3,4-trimethyl-2H-inden-1-one
PubChem CID22924740
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3,3,4-trimethyl-2H-inden-1-one
SMILESCc1cccc2c1C(C)(C)CC2=O
InChIInChI=1S/C12H14O/c1-8-5-4-6-9-10(13)7-12(2,3)11(8)9/h4-6H,7H2,1-3H3
InChIKeyWYBLUALQCDVLKJ-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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-2H-inden-1-one?
The IUPAC name of 3,3,4-trimethyl-2H-inden-1-one (CID 22924740) is 3,3,4-trimethyl-2H-inden-1-one.
What is the SMILES notation for 3,3,4-trimethyl-2H-inden-1-one?
The canonical SMILES for 3,3,4-trimethyl-2H-inden-1-one is Cc1cccc2c1C(C)(C)CC2=O.
What is the InChIKey of 3,3,4-trimethyl-2H-inden-1-one?
The InChIKey is WYBLUALQCDVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-8-5-4-6-9-10(13)7-12(2,3)11(8)9/h4-6H,7H2,1-3H3.
What are the key properties of 3,3,4-trimethyl-2H-inden-1-one?
3,3,4-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 3,3,4-trimethyl-2H-inden-1-one is sourced from PubChem (CID 22924740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).