3,3-dimethyl-7,7a-dihydro-2H-inden-1-one

C11H14O — CID 174371674

IUPAC3,3-dimethyl-7,7a-dihydro-2H-inden-1-one
SMILESCC1(C)CC(=O)C2CC=CC=C21
InChIInChI=1S/C11H14O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-4,6,8H,5,7H2,1-2H3
InChIKeyVXRZCGXDYOSUDN-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.49
Rot. Bonds

About 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one

3,3-dimethyl-7,7a-dihydro-2H-inden-1-one (PubChem CID 174371674) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one.

Molecular Properties

Compound Name3,3-dimethyl-7,7a-dihydro-2H-inden-1-one
PubChem CID174371674
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3,3-dimethyl-7,7a-dihydro-2H-inden-1-one
SMILESCC1(C)CC(=O)C2CC=CC=C21
InChIInChI=1S/C11H14O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-4,6,8H,5,7H2,1-2H3
InChIKeyVXRZCGXDYOSUDN-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one?
The IUPAC name of 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one (CID 174371674) is 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one.
What is the SMILES notation for 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one?
The canonical SMILES for 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one is CC1(C)CC(=O)C2CC=CC=C21.
What is the InChIKey of 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one?
The InChIKey is VXRZCGXDYOSUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one?
3,3-dimethyl-7,7a-dihydro-2H-inden-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7,7a-dihydro-2H-inden-1-one is sourced from PubChem (CID 174371674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).