2,2,7-trimethylnaphthalen-1-one

C13H14O — CID 91665493

IUPAC2,2,7-trimethylnaphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)C(C)(C)C=C2
InChIInChI=1S/C13H14O/c1-9-4-5-10-6-7-13(2,3)12(14)11(10)8-9/h4-8H,1-3H3
InChIKeyUPIGYELZSJZXGW-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.23
Rot. Bonds

About 2,2,7-trimethylnaphthalen-1-one

2,2,7-trimethylnaphthalen-1-one (PubChem CID 91665493) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2,7-trimethylnaphthalen-1-one.

Molecular Properties

Compound Name2,2,7-trimethylnaphthalen-1-one
PubChem CID91665493
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2,2,7-trimethylnaphthalen-1-one
SMILESCc1ccc2c(c1)C(=O)C(C)(C)C=C2
InChIInChI=1S/C13H14O/c1-9-4-5-10-6-7-13(2,3)12(14)11(10)8-9/h4-8H,1-3H3
InChIKeyUPIGYELZSJZXGW-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2,2-dimethylnaphthalene-1-thione
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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trimethylnaphthalen-1-one?
The IUPAC name of 2,2,7-trimethylnaphthalen-1-one (CID 91665493) is 2,2,7-trimethylnaphthalen-1-one.
What is the SMILES notation for 2,2,7-trimethylnaphthalen-1-one?
The canonical SMILES for 2,2,7-trimethylnaphthalen-1-one is Cc1ccc2c(c1)C(=O)C(C)(C)C=C2.
What is the InChIKey of 2,2,7-trimethylnaphthalen-1-one?
The InChIKey is UPIGYELZSJZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-9-4-5-10-6-7-13(2,3)12(14)11(10)8-9/h4-8H,1-3H3.
What are the key properties of 2,2,7-trimethylnaphthalen-1-one?
2,2,7-trimethylnaphthalen-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethylnaphthalen-1-one is sourced from PubChem (CID 91665493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).