1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene

C76H80 — CID 162002559

About 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene (PubChem CID 162002559) has the molecular formula C76H80 and a molecular weight of 993.48 g/mol. Its IUPAC name is 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
• PubChem CID: 162002559
• Molecular Formula: C76H80
• Molecular Weight: 993.48 g/mol
• Exact Mass: 992.63
• IUPAC Name: 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
• SMILES: Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2c(C)cccc2c1.Cc1ccc2cccc(C)c2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12
• InChI: InChI=1S/5C12H12.2C8H10/c1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-6-7-11-5-3-4-10(2)12(11)8-9;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h5*3-8H,1-2H3;2*3-6H,1-2H3
• InChIKey: YSKFKXKDWTTWFI-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 0.00 Ų
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.48
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene?

The IUPAC name of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene (CID 162002559) is 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene.

What is the SMILES notation for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene?

The canonical SMILES for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene is Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2c(C)cccc2c1.Cc1ccc2cccc(C)c2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12.

What is the InChIKey of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene?

The InChIKey is YSKFKXKDWTTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H12.2C8H10/c1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-6-7-12-10(2)4-3-5-11(12)8-9;1-9-6-7-11-5-3-4-10(2)12(11)8-9;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h5*3-8H,1-2H3;2*3-6H,1-2H3.

What are the key properties of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene?

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene has a molecular weight of 993.48 g/mol, XLogP of 21.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 162002559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).