4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

C12H14O — CID 5316902

IUPAC4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)CCC2C
InChIInChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
InChIKeySQESYXTWWGWCFK-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.08
Rot. Bonds

About 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 5316902) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID5316902
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)CCC2C
InChIInChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
InChIKeySQESYXTWWGWCFK-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (CID 5316902) is 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)C(=O)CCC2C.
What is the InChIKey of 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SQESYXTWWGWCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3.
What are the key properties of 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 174.24 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 5316902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).