1,1-dimethyl-3,4-dihydronaphthalen-2-one

C12H14O — CID 3601038

IUPAC1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCC1(C)C(=O)CCc2ccccc21
InChIInChI=1S/C12H14O/c1-12(2)10-6-4-3-5-9(10)7-8-11(12)13/h3-6H,7-8H2,1-2H3
InChIKeyXHMBPLVWLSVQGQ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.48
Rot. Bonds

About 1,1-dimethyl-3,4-dihydronaphthalen-2-one

1,1-dimethyl-3,4-dihydronaphthalen-2-one (PubChem CID 3601038) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,1-dimethyl-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name1,1-dimethyl-3,4-dihydronaphthalen-2-one
PubChem CID3601038
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1,1-dimethyl-3,4-dihydronaphthalen-2-one
SMILESCC1(C)C(=O)CCc2ccccc21
InChIInChI=1S/C12H14O/c1-12(2)10-6-4-3-5-9(10)7-8-11(12)13/h3-6H,7-8H2,1-2H3
InChIKeyXHMBPLVWLSVQGQ-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1-dimethyl-3,4-dihydronaphthalen-2-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 1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The IUPAC name of 1,1-dimethyl-3,4-dihydronaphthalen-2-one (CID 3601038) is 1,1-dimethyl-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 1,1-dimethyl-3,4-dihydronaphthalen-2-one is CC1(C)C(=O)CCc2ccccc21.
What is the InChIKey of 1,1-dimethyl-3,4-dihydronaphthalen-2-one?
The InChIKey is XHMBPLVWLSVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-12(2)10-6-4-3-5-9(10)7-8-11(12)13/h3-6H,7-8H2,1-2H3.
What are the key properties of 1,1-dimethyl-3,4-dihydronaphthalen-2-one?
1,1-dimethyl-3,4-dihydronaphthalen-2-one has a molecular weight of 174.24 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 3601038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).