1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene

C98H130 — CID 158819449

IUPAC1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
SMILESCc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1
InChIInChI=1S/3C10H14.5C9H12.2C8H10.C7H8/c1-7-5-9(3)10(4)6-8(7)2;1-7-5-8(2)10(4)9(3)6-7;1-7-5-6-8(2)10(4)9(7)3;1-7-4-8(2)6-9(3)5-7;3*1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7/h3*5-6H,1-4H3;5*4-6H,1-3H3;2*3-6H,1-2H3;2-6H,1H3
InChIKeyIVRJJAGUKUJZEL-UHFFFAOYSA-N
MW1308.12 g/mol
LogP28.42
Rot. Bonds

About 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene

1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene (PubChem CID 158819449) has the molecular formula C98H130 and a molecular weight of 1308.12 g/mol. Its IUPAC name is 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
PubChem CID158819449
Molecular FormulaC98H130
Molecular Weight1308.12 g/mol
Exact Mass1307.02
IUPAC Name1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
SMILESCc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1
InChIInChI=1S/3C10H14.5C9H12.2C8H10.C7H8/c1-7-5-9(3)10(4)6-8(7)2;1-7-5-8(2)10(4)9(3)6-7;1-7-5-6-8(2)10(4)9(7)3;1-7-4-8(2)6-9(3)5-7;3*1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7/h3*5-6H,1-4H3;5*4-6H,1-3H3;2*3-6H,1-2H3;2-6H,1H3
InChIKeyIVRJJAGUKUJZEL-UHFFFAOYSA-N
XLogP28.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.12
LogP ≤ 528.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159639769
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
CID 159707891
1,2,3,4-tetramethylbenzene;toluene;1,2-xylene
CID 173333088
1,1,2,2,3,3,4,4,5,5-decadeuterio-6-ethylcyclohexane;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 157397698
benzene;ethane;1,2,3,4,5,6-hexamethylbenzene;bis(1-methyl-4-(4-methylphenyl)benzene);naphthalene;1,2,3,4,5-pentamethylbenzene;1,2,4-trimethylbenzene;bis(1,4-xylene)
CID 162023657
bis(1,2-dimethyl-4-(2-methylphenyl)benzene);bis(1,2-dimethyl-4-phenylbenzene);1-(3,4-dimethylphenyl)-2,4-dimethylbenzene;bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;bis(1,2,3-trimethyl-5-phenylbenzene)
CID 161130606
1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene)
CID 158514008

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene (CID 158819449) is 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene is Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.
What is the InChIKey of 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene?
The InChIKey is IVRJJAGUKUJZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14.5C9H12.2C8H10.C7H8/c1-7-5-9(3)10(4)6-8(7)2;1-7-5-8(2)10(4)9(3)6-7;1-7-5-6-8(2)10(4)9(7)3;1-7-4-8(2)6-9(3)5-7;3*1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-2-4-6-7/h3*5-6H,1-4H3;5*4-6H,1-3H3;2*3-6H,1-2H3;2-6H,1H3.
What are the key properties of 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene?
1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene has a molecular weight of 1308.12 g/mol, XLogP of 28.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 158819449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).