1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene

C31H50 — CID 158740154

IUPAC1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
SMILESC.C.C.CCc1ccc(CC)cc1.CCc1cccc(CC)c1.Cc1ccc(C)cc1
InChIInChI=1S/2C10H14.C8H10.3CH4/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-7-3-5-8(2)6-4-7;;;/h2*5-8H,3-4H2,1-2H3;3-6H,1-2H3;3*1H4
InChIKeyIMEPOWFGJDRZHX-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.83
Rot. Bonds4

About 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene

1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene (PubChem CID 158740154) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene.

Molecular Properties

Compound Name1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
PubChem CID158740154
Molecular FormulaC31H50
Molecular Weight422.74 g/mol
Exact Mass422.39
IUPAC Name1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
SMILESC.C.C.CCc1ccc(CC)cc1.CCc1cccc(CC)c1.Cc1ccc(C)cc1
InChIInChI=1S/2C10H14.C8H10.3CH4/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-7-3-5-8(2)6-4-7;;;/h2*5-8H,3-4H2,1-2H3;3-6H,1-2H3;3*1H4
InChIKeyIMEPOWFGJDRZHX-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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bis(1-ethyl-4-methylbenzene);hydrate
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1-ethyl-4-methylbenzene;propane
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ethane;bis(1-ethyl-3-methylbenzene)
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1,4-diethylbenzene;2,6-dimethylnaphthalene;methane;1,3,5-triethylbenzene
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ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
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Frequently Asked Questions

What is the IUPAC name of 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene?
The IUPAC name of 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene (CID 158740154) is 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene.
What is the SMILES notation for 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene?
The canonical SMILES for 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene is C.C.C.CCc1ccc(CC)cc1.CCc1cccc(CC)c1.Cc1ccc(C)cc1.
What is the InChIKey of 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene?
The InChIKey is IMEPOWFGJDRZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C8H10.3CH4/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-7-3-5-8(2)6-4-7;;;/h2*5-8H,3-4H2,1-2H3;3-6H,1-2H3;3*1H4.
What are the key properties of 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene?
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene has a molecular weight of 422.74 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene is sourced from PubChem (CID 158740154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).