1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene

C71H100 — CID 165022765

IUPAC1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
SMILESCCCCCc1ccc(C)cc1.CCCCCc1ccc(C)cc1.CCCc1ccc(CC)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(CC)cc1.Cc1ccc(C)cc1
InChIInChI=1S/2C12H18.C11H16.C10H14.2C9H12.C8H10/c2*1-3-4-5-6-12-9-7-11(2)8-10-12;1-3-5-11-8-6-10(4-2)7-9-11;1-3-9-5-7-10(4-2)8-6-9;2*1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h2*7-10H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-6H,1-2H3
InChIKeyLKPURLZPLSBOSD-UHFFFAOYSA-N
MW953.58 g/mol
LogP20.89
Rot. Bonds15

About 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene

1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene (PubChem CID 165022765) has the molecular formula C71H100 and a molecular weight of 953.58 g/mol. Its IUPAC name is 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene.

Molecular Properties

Compound Name1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
PubChem CID165022765
Molecular FormulaC71H100
Molecular Weight953.58 g/mol
Exact Mass952.78
IUPAC Name1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
SMILESCCCCCc1ccc(C)cc1.CCCCCc1ccc(C)cc1.CCCc1ccc(CC)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(CC)cc1.Cc1ccc(C)cc1
InChIInChI=1S/2C12H18.C11H16.C10H14.2C9H12.C8H10/c2*1-3-4-5-6-12-9-7-11(2)8-10-12;1-3-5-11-8-6-10(4-2)7-9-11;1-3-9-5-7-10(4-2)8-6-9;2*1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h2*7-10H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-6H,1-2H3
InChIKeyLKPURLZPLSBOSD-UHFFFAOYSA-N
XLogP20.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.58
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
cyclopropane;1-ethyl-4-methylbenzene;1-methyl-4-pentylbenzene
CID 161488125
1-methyl-4-octylbenzene
CID 11052746
1-ethyl-4-octacosylbenzene
CID 175218304
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1,4-bis(4-butylphenyl)-2-fluorobenzene;4-(4-butylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;4-(4-butylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-butylphenyl)-2-fluoro-4-(4-propylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-propylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-(4-pentylphenyl)benzene;2-fluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 159443405
1-hexyl-4-methylbenzene;toluene
CID 173071388
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487

Frequently Asked Questions

What is the IUPAC name of 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene?
The IUPAC name of 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene (CID 165022765) is 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene.
What is the SMILES notation for 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene?
The canonical SMILES for 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene is CCCCCc1ccc(C)cc1.CCCCCc1ccc(C)cc1.CCCc1ccc(CC)cc1.CCc1ccc(C)cc1.CCc1ccc(C)cc1.CCc1ccc(CC)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene?
The InChIKey is LKPURLZPLSBOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18.C11H16.C10H14.2C9H12.C8H10/c2*1-3-4-5-6-12-9-7-11(2)8-10-12;1-3-5-11-8-6-10(4-2)7-9-11;1-3-9-5-7-10(4-2)8-6-9;2*1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h2*7-10H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;2*4-7H,3H2,1-2H3;3-6H,1-2H3.
What are the key properties of 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene?
1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene has a molecular weight of 953.58 g/mol, XLogP of 20.89, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene is sourced from PubChem (CID 165022765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).