4,8-dimethyl-1H-naphthalen-2-one

C12H12O — CID 158508718

IUPAC4,8-dimethyl-1H-naphthalen-2-one
SMILESCC1=CC(=O)Cc2c(C)cccc21
InChIInChI=1S/C12H12O/c1-8-4-3-5-11-9(2)6-10(13)7-12(8)11/h3-6H,7H2,1-2H3
InChIKeyQDGWOBLMFSEZCJ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.52
Rot. Bonds

About 4,8-dimethyl-1H-naphthalen-2-one

4,8-dimethyl-1H-naphthalen-2-one (PubChem CID 158508718) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 4,8-dimethyl-1H-naphthalen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-1H-naphthalen-2-one
PubChem CID158508718
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name4,8-dimethyl-1H-naphthalen-2-one
SMILESCC1=CC(=O)Cc2c(C)cccc21
InChIInChI=1S/C12H12O/c1-8-4-3-5-11-9(2)6-10(13)7-12(8)11/h3-6H,7H2,1-2H3
InChIKeyQDGWOBLMFSEZCJ-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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5-(8-methyl-9H-fluoren-1-yl)-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
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4-(2,3-dimethylphenyl)-2-methyl-1H-indene
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3-(2-methylphenyl)cyclohex-2-en-1-one
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3,3,4-trimethyl-2H-inden-1-one
CID 22924740

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-1H-naphthalen-2-one?
The IUPAC name of 4,8-dimethyl-1H-naphthalen-2-one (CID 158508718) is 4,8-dimethyl-1H-naphthalen-2-one.
What is the SMILES notation for 4,8-dimethyl-1H-naphthalen-2-one?
The canonical SMILES for 4,8-dimethyl-1H-naphthalen-2-one is CC1=CC(=O)Cc2c(C)cccc21.
What is the InChIKey of 4,8-dimethyl-1H-naphthalen-2-one?
The InChIKey is QDGWOBLMFSEZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-8-4-3-5-11-9(2)6-10(13)7-12(8)11/h3-6H,7H2,1-2H3.
What are the key properties of 4,8-dimethyl-1H-naphthalen-2-one?
4,8-dimethyl-1H-naphthalen-2-one has a molecular weight of 172.23 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-1H-naphthalen-2-one is sourced from PubChem (CID 158508718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).