toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene

C40H50 — CID 161480766

IUPACtoluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/C9H12.3C8H10.C7H8/c1-7-4-5-8(2)9(3)6-7;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/h4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3
InChIKeyWEIAJCDLHDKLEZ-UHFFFAOYSA-N
MW530.84 g/mol
LogP11.52
Rot. Bonds

About toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene

toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 161480766) has the molecular formula C40H50 and a molecular weight of 530.84 g/mol. Its IUPAC name is toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Nametoluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
PubChem CID161480766
Molecular FormulaC40H50
Molecular Weight530.84 g/mol
Exact Mass530.39
IUPAC Nametoluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/C9H12.3C8H10.C7H8/c1-7-4-5-8(2)9(3)6-7;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/h4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3
InChIKeyWEIAJCDLHDKLEZ-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481
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
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
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
1,2,4-trimethylbenzene
CID 7247
toluene;pentakis(1,2-xylene)
CID 173348315
toluene;bis(1,2-xylene)
CID 174594728
ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
CID 174313619
propane;1,2-xylene;1,3-xylene
CID 153377631
styrene;1,2-xylene;1,3-xylene;1,4-xylene
CID 160527972
methane;1,3-xylene;1,4-xylene
CID 161051420

Frequently Asked Questions

What is the IUPAC name of toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
The IUPAC name of toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene (CID 161480766) is toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene.
What is the SMILES notation for toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
The canonical SMILES for toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene is Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C.
What is the InChIKey of toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
The InChIKey is WEIAJCDLHDKLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.3C8H10.C7H8/c1-7-4-5-8(2)9(3)6-7;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/h4-6H,1-3H3;3*3-6H,1-2H3;2-6H,1H3.
What are the key properties of toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene?
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 530.84 g/mol, XLogP of 11.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 161480766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).