2,5-dihexyl-1,3-dimethylbenzene

C20H34 — CID 123511900

IUPAC2,5-dihexyl-1,3-dimethylbenzene
SMILESCCCCCCc1cc(C)c(CCCCCC)c(C)c1
InChIInChI=1S/C20H34/c1-5-7-9-11-13-19-15-17(3)20(18(4)16-19)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3
InChIKeyNUAPSJNOYAQVLZ-UHFFFAOYSA-N
MW274.49 g/mol
LogP6.55
Rot. Bonds10

About 2,5-dihexyl-1,3-dimethylbenzene

2,5-dihexyl-1,3-dimethylbenzene (PubChem CID 123511900) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is 2,5-dihexyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2,5-dihexyl-1,3-dimethylbenzene
PubChem CID123511900
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name2,5-dihexyl-1,3-dimethylbenzene
SMILESCCCCCCc1cc(C)c(CCCCCC)c(C)c1
InChIInChI=1S/C20H34/c1-5-7-9-11-13-19-15-17(3)20(18(4)16-19)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3
InChIKeyNUAPSJNOYAQVLZ-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.55
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

2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,6-dimethyl-4-pentylphenol
CID 22625507
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1,2-dimethyl-4-octylbenzene
CID 14044616
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2-butyl-1,3,5-trimethylbenzene
CID 527298
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932

Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-1,3-dimethylbenzene?
The IUPAC name of 2,5-dihexyl-1,3-dimethylbenzene (CID 123511900) is 2,5-dihexyl-1,3-dimethylbenzene.
What is the SMILES notation for 2,5-dihexyl-1,3-dimethylbenzene?
The canonical SMILES for 2,5-dihexyl-1,3-dimethylbenzene is CCCCCCc1cc(C)c(CCCCCC)c(C)c1.
What is the InChIKey of 2,5-dihexyl-1,3-dimethylbenzene?
The InChIKey is NUAPSJNOYAQVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34/c1-5-7-9-11-13-19-15-17(3)20(18(4)16-19)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 2,5-dihexyl-1,3-dimethylbenzene?
2,5-dihexyl-1,3-dimethylbenzene has a molecular weight of 274.49 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-1,3-dimethylbenzene is sourced from PubChem (CID 123511900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).