1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone

C36H46O — CID 160630866

IUPAC1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone
SMILESC.C.C.CC(=O)c1ccc(C)cc1.Cc1ccc2c(C)cccc2c1.Cc1ccc2cccc(C)c2c1
InChIInChI=1S/2C12H12.C9H10O.3CH4/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-6-7-11-5-3-4-10(2)12(11)8-9;1-7-3-5-9(6-4-7)8(2)10;;;/h2*3-8H,1-2H3;3-6H,1-2H3;3*1H4
InChIKeyRHXGHEHBCCNMOC-UHFFFAOYSA-N
MW494.76 g/mol
LogP11.02
Rot. Bonds1

About 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone

1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone (PubChem CID 160630866) has the molecular formula C36H46O and a molecular weight of 494.76 g/mol. Its IUPAC name is 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone
PubChem CID160630866
Molecular FormulaC36H46O
Molecular Weight494.76 g/mol
Exact Mass494.35
IUPAC Name1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone
SMILESC.C.C.CC(=O)c1ccc(C)cc1.Cc1ccc2c(C)cccc2c1.Cc1ccc2cccc(C)c2c1
InChIInChI=1S/2C12H12.C9H10O.3CH4/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-6-7-11-5-3-4-10(2)12(11)8-9;1-7-3-5-9(6-4-7)8(2)10;;;/h2*3-8H,1-2H3;3-6H,1-2H3;3*1H4
InChIKeyRHXGHEHBCCNMOC-UHFFFAOYSA-N
XLogP11.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
1-methyl-6-(7-methylnaphthalen-2-yl)naphthalene
CID 143742447
1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
5-methylnaphthalene-2-carboxamide
CID 89351493
1,6-dimethylanthracene;ethane
CID 142009331
4-(4-methyl-N-(5-methylnaphthalen-2-yl)anilino)benzoic acid
CID 139957866
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
2,9-dimethylpicene
CID 15509
5-methylnaphthalen-2-ol;6-methylnaphthalen-1-ol
CID 90474539
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
1,6-dimethylphenanthrene;ethane
CID 144939314

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone?
The IUPAC name of 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone (CID 160630866) is 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone.
What is the SMILES notation for 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone?
The canonical SMILES for 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone is C.C.C.CC(=O)c1ccc(C)cc1.Cc1ccc2c(C)cccc2c1.Cc1ccc2cccc(C)c2c1.
What is the InChIKey of 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone?
The InChIKey is RHXGHEHBCCNMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12.C9H10O.3CH4/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-6-7-11-5-3-4-10(2)12(11)8-9;1-7-3-5-9(6-4-7)8(2)10;;;/h2*3-8H,1-2H3;3-6H,1-2H3;3*1H4.
What are the key properties of 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone?
1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone has a molecular weight of 494.76 g/mol, XLogP of 11.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;methane;1-(4-methylphenyl)ethanone is sourced from PubChem (CID 160630866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).