1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene

C113H170 — CID 158425439

IUPAC1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene
SMILESCCCCC(CC)Cc1cc(C)c(CC(CC)CCCC)cc1C.CCCCCCc1cc(C)c(C)cc1C.CCCCCCc1cc(C)c(CCCCCC)cc1C.CCCCCCc1cc(C)ccc1C.Cc1cc(-c2ccccc2)c(C)cc1-c1ccccc1.Cc1cc(C2CCCCC2)c(C)cc1C1CCCCC1
InChIInChI=1S/C24H42.C20H30.C20H18.C20H34.C15H24.C14H22/c1-7-11-13-21(9-3)17-23-15-20(6)24(16-19(23)5)18-22(10-4)14-12-8-2;2*1-15-13-20(18-11-7-4-8-12-18)16(2)14-19(15)17-9-5-3-6-10-17;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2;1-5-6-7-8-9-15-11-13(3)12(2)10-14(15)4;1-4-5-6-7-8-14-11-12(2)9-10-13(14)3/h15-16,21-22H,7-14,17-18H2,1-6H3;13-14,17-18H,3-12H2,1-2H3;3-14H,1-2H3;15-16H,5-14H2,1-4H3;10-11H,5-9H2,1-4H3;9-11H,4-8H2,1-3H3
InChIKeyHAZLZIKURDNZEX-UHFFFAOYSA-N
MW1528.60 g/mol
LogP35.57
Rot. Bonds36

About 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene

1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene (PubChem CID 158425439) has the molecular formula C113H170 and a molecular weight of 1528.60 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene
PubChem CID158425439
Molecular FormulaC113H170
Molecular Weight1528.60 g/mol
Exact Mass1527.33
IUPAC Name1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene
SMILESCCCCC(CC)Cc1cc(C)c(CC(CC)CCCC)cc1C.CCCCCCc1cc(C)c(C)cc1C.CCCCCCc1cc(C)c(CCCCCC)cc1C.CCCCCCc1cc(C)ccc1C.Cc1cc(-c2ccccc2)c(C)cc1-c1ccccc1.Cc1cc(C2CCCCC2)c(C)cc1C1CCCCC1
InChIInChI=1S/C24H42.C20H30.C20H18.C20H34.C15H24.C14H22/c1-7-11-13-21(9-3)17-23-15-20(6)24(16-19(23)5)18-22(10-4)14-12-8-2;2*1-15-13-20(18-11-7-4-8-12-18)16(2)14-19(15)17-9-5-3-6-10-17;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2;1-5-6-7-8-9-15-11-13(3)12(2)10-14(15)4;1-4-5-6-7-8-14-11-12(2)9-10-13(14)3/h15-16,21-22H,7-14,17-18H2,1-6H3;13-14,17-18H,3-12H2,1-2H3;3-14H,1-2H3;15-16H,5-14H2,1-4H3;10-11H,5-9H2,1-4H3;9-11H,4-8H2,1-3H3
InChIKeyHAZLZIKURDNZEX-UHFFFAOYSA-N
XLogP35.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.60
LogP ≤ 535.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene?
The IUPAC name of 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene (CID 158425439) is 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene.
What is the SMILES notation for 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene?
The canonical SMILES for 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene is CCCCC(CC)Cc1cc(C)c(CC(CC)CCCC)cc1C.CCCCCCc1cc(C)c(C)cc1C.CCCCCCc1cc(C)c(CCCCCC)cc1C.CCCCCCc1cc(C)ccc1C.Cc1cc(-c2ccccc2)c(C)cc1-c1ccccc1.Cc1cc(C2CCCCC2)c(C)cc1C1CCCCC1.
What is the InChIKey of 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene?
The InChIKey is HAZLZIKURDNZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42.C20H30.C20H18.C20H34.C15H24.C14H22/c1-7-11-13-21(9-3)17-23-15-20(6)24(16-19(23)5)18-22(10-4)14-12-8-2;2*1-15-13-20(18-11-7-4-8-12-18)16(2)14-19(15)17-9-5-3-6-10-17;1-5-7-9-11-13-19-15-18(4)20(16-17(19)3)14-12-10-8-6-2;1-5-6-7-8-9-15-11-13(3)12(2)10-14(15)4;1-4-5-6-7-8-14-11-12(2)9-10-13(14)3/h15-16,21-22H,7-14,17-18H2,1-6H3;13-14,17-18H,3-12H2,1-2H3;3-14H,1-2H3;15-16H,5-14H2,1-4H3;10-11H,5-9H2,1-4H3;9-11H,4-8H2,1-3H3.
What are the key properties of 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene?
1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene has a molecular weight of 1528.60 g/mol, XLogP of 35.57, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexyl)-2,5-dimethylbenzene;1,4-dicyclohexyl-2,5-dimethylbenzene;1,4-dihexyl-2,5-dimethylbenzene;1,4-dimethyl-2,5-diphenylbenzene;2-hexyl-1,4-dimethylbenzene;1-hexyl-2,4,5-trimethylbenzene is sourced from PubChem (CID 158425439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).