2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene

C21H28 — CID 22921267

IUPAC2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CCCCCc1c(C)cccc1C
InChIInChI=1S/C21H28/c1-16-10-8-11-17(2)20(16)14-6-5-7-15-21-18(3)12-9-13-19(21)4/h8-13H,5-7,14-15H2,1-4H3
InChIKeyXAAOHOFSQRCPDJ-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.88
Rot. Bonds6

About 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene

2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene (PubChem CID 22921267) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
PubChem CID22921267
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CCCCCc1c(C)cccc1C
InChIInChI=1S/C21H28/c1-16-10-8-11-17(2)20(16)14-6-5-7-15-21-18(3)12-9-13-19(21)4/h8-13H,5-7,14-15H2,1-4H3
InChIKeyXAAOHOFSQRCPDJ-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.88
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

1,2-dihexyl-3-methylbenzene
CID 15920121
2-hexyl-3-methylphenol
CID 28322
2-[2-[2-(2,6-dimethylphenyl)ethoxy]ethyl]-1,3-dimethylbenzene
CID 139601622
3-(2,6-dimethylphenyl)propyl-difluorosilane
CID 123512111
3-(2,6-dimethylphenyl)-N,N-diethylpropan-1-amine
CID 3024726
1,3-dimethyl-2-(3-methylbutyl)benzene
CID 59833052
3-(2,6-dimethylphenyl)propanal
CID 73014071
2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
CID 164595058
1,3-dimethyl-2-[2-(4-methylphenyl)ethyl]benzene
CID 143282666
2-butyl-3-methylphenol
CID 174788119
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
1,3-dimethyl-2-propylbenzene;prop-1-yne
CID 143326143

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene?
The IUPAC name of 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene (CID 22921267) is 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene?
The canonical SMILES for 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene is Cc1cccc(C)c1CCCCCc1c(C)cccc1C.
What is the InChIKey of 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene?
The InChIKey is XAAOHOFSQRCPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-16-10-8-11-17(2)20(16)14-6-5-7-15-21-18(3)12-9-13-19(21)4/h8-13H,5-7,14-15H2,1-4H3.
What are the key properties of 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene?
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene has a molecular weight of 280.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene is sourced from PubChem (CID 22921267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).