1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene

C86H120 — CID 158627561

About 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 158627561) has the molecular formula C86H120 and a molecular weight of 1153.91 g/mol. Its IUPAC name is 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
• PubChem CID: 158627561
• Molecular Formula: C86H120
• Molecular Weight: 1153.91 g/mol
• Exact Mass: 1152.94
• IUPAC Name: 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
• SMILES: CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12.Cc1ccccc1C
• InChI: InChI=1S/4C12H12.3C8H10.7C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;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;1-7-5-3-4-6-8(7)2;7*1-2/h4*3-8H,1-2H3;3*3-6H,1-2H3;7*1-2H3
• InChIKey: HYTYADKKFAEXDZ-UHFFFAOYSA-N
• XLogP: 27.92
• TPSA: 0.00 Ų
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.91
LogP ≤ 5	27.92
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;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene?

The IUPAC name of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene (CID 158627561) is 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene.

What is the SMILES notation for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene?

The canonical SMILES for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene is CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12.Cc1ccccc1C.

What is the InChIKey of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene?

The InChIKey is HYTYADKKFAEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H12.3C8H10.7C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;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;1-7-5-3-4-6-8(7)2;7*1-2/h4*3-8H,1-2H3;3*3-6H,1-2H3;7*1-2H3.

What are the key properties of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene?

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 1153.91 g/mol, XLogP of 27.92, 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;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 158627561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).