2-hexadecyl-1,3,5-trimethylbenzene

C25H44 — CID 86119723

IUPAC2-hexadecyl-1,3,5-trimethylbenzene
SMILESCCCCCCCCCCCCCCCCc1c(C)cc(C)cc1C
InChIInChI=1S/C25H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(3)20-22(2)21-24(25)4/h20-21H,5-19H2,1-4H3
InChIKeyXHZCOUFJQFYMHU-UHFFFAOYSA-N
MW344.63 g/mol
LogP8.64
Rot. Bonds15

About 2-hexadecyl-1,3,5-trimethylbenzene

2-hexadecyl-1,3,5-trimethylbenzene (PubChem CID 86119723) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 2-hexadecyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-hexadecyl-1,3,5-trimethylbenzene
PubChem CID86119723
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name2-hexadecyl-1,3,5-trimethylbenzene
SMILESCCCCCCCCCCCCCCCCc1c(C)cc(C)cc1C
InChIInChI=1S/C25H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(3)20-22(2)21-24(25)4/h20-21H,5-19H2,1-4H3
InChIKeyXHZCOUFJQFYMHU-UHFFFAOYSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.64
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-butyl-1,3,5-trimethylbenzene
CID 527298
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
1-(2,4,6-trimethylphenyl)heptan-4-amine
CID 64502731
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399
2-(5-methoxypentyl)-1,3,5-trimethylbenzene
CID 143283296
1-(2,4,6-trimethylphenyl)undecan-2-one
CID 114966039
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
4-methyl-2,6-dioctylpyridine
CID 66935754
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-hexadecyl-1,3,5-trimethylbenzene (CID 86119723) is 2-hexadecyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-hexadecyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-hexadecyl-1,3,5-trimethylbenzene is CCCCCCCCCCCCCCCCc1c(C)cc(C)cc1C.
What is the InChIKey of 2-hexadecyl-1,3,5-trimethylbenzene?
The InChIKey is XHZCOUFJQFYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-23(3)20-22(2)21-24(25)4/h20-21H,5-19H2,1-4H3.
What are the key properties of 2-hexadecyl-1,3,5-trimethylbenzene?
2-hexadecyl-1,3,5-trimethylbenzene has a molecular weight of 344.63 g/mol, XLogP of 8.64, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 86119723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).