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

C39H48 — CID 174313619

IUPACethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCCc1ccccc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/4C8H10.C7H8/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3*3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3
InChIKeyPURRFMOBTNPGMY-UHFFFAOYSA-N
MW516.81 g/mol
LogP11.15
Rot. Bonds1

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

ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 174313619) has the molecular formula C39H48 and a molecular weight of 516.81 g/mol. Its IUPAC name is ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Nameethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
PubChem CID174313619
Molecular FormulaC39H48
Molecular Weight516.81 g/mol
Exact Mass516.38
IUPAC Nameethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCCc1ccccc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C
InChIInChI=1S/4C8H10.C7H8/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3*3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3
InChIKeyPURRFMOBTNPGMY-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
The IUPAC name of ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene (CID 174313619) is ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene.
What is the SMILES notation for ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
The canonical SMILES for ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene is CCc1ccccc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.Cc1ccccc1C.
What is the InChIKey of ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
The InChIKey is PURRFMOBTNPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H10.C7H8/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h3*3-6H,1-2H3;3-7H,2H2,1H3;2-6H,1H3.
What are the key properties of ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene?
ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 516.81 g/mol, XLogP of 11.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 174313619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).