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

C78H102 — CID 159639769

IUPAC1,2,3,5-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
SMILESCc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/2C10H14.3C9H12.3C8H10.C7H8/c1-7-5-9(3)10(4)6-8(7)2;1-7-5-8(2)10(4)9(3)6-7;1-7-4-8(2)6-9(3)5-7;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;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7/h2*5-6H,1-4H3;3*4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3
InChIKeyMQEWKACEDCDANU-UHFFFAOYSA-N
MW1039.67 g/mol
LogP22.58
Rot. Bonds

About 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

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 (PubChem CID 159639769) has the molecular formula C78H102 and a molecular weight of 1039.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,5-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
PubChem CID159639769
Molecular FormulaC78H102
Molecular Weight1039.67 g/mol
Exact Mass1038.80
IUPAC Name1,2,3,5-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
SMILESCc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/2C10H14.3C9H12.3C8H10.C7H8/c1-7-5-9(3)10(4)6-8(7)2;1-7-5-8(2)10(4)9(3)6-7;1-7-4-8(2)6-9(3)5-7;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;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7/h2*5-6H,1-4H3;3*4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3
InChIKeyMQEWKACEDCDANU-UHFFFAOYSA-N
XLogP22.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.67
LogP ≤ 522.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

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
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
1,1,2,2,3,3,4,4,5,5-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
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;toluene;1,2-xylene
CID 173333088
1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;bis(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;trimethyl-(2-methylphenyl)silane;trimethyl-(3-methylphenyl)silane;trimethyl-(4-methylphenyl)silane;trimethyl-(2-methyl-3-trimethylsilylphenyl)silane
CID 157205321
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1ccccc1.Cc1ccccc1C.
What is the InChIKey of 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?
The InChIKey is MQEWKACEDCDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.3C9H12.3C8H10.C7H8/c1-7-5-9(3)10(4)6-8(7)2;1-7-5-8(2)10(4)9(3)6-7;1-7-4-8(2)6-9(3)5-7;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;1-7-5-3-4-6-8(7)2;1-7-5-3-2-4-6-7/h2*5-6H,1-4H3;3*4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1039.67 g/mol, XLogP of 22.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159639769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).