2-heptyl-1,3,5-trimethylbenzene

C16H26 — CID 91176517

IUPAC2-heptyl-1,3,5-trimethylbenzene
SMILESCCCCCCCc1c(C)cc(C)cc1C
InChIInChI=1S/C16H26/c1-5-6-7-8-9-10-16-14(3)11-13(2)12-15(16)4/h11-12H,5-10H2,1-4H3
InChIKeyBMSUMGICXFOLKA-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.12
Rot. Bonds6

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

2-heptyl-1,3,5-trimethylbenzene (PubChem CID 91176517) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 2-heptyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-heptyl-1,3,5-trimethylbenzene
PubChem CID91176517
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name2-heptyl-1,3,5-trimethylbenzene
SMILESCCCCCCCc1c(C)cc(C)cc1C
InChIInChI=1S/C16H26/c1-5-6-7-8-9-10-16-14(3)11-13(2)12-15(16)4/h11-12H,5-10H2,1-4H3
InChIKeyBMSUMGICXFOLKA-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.12
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-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
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-heptyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-heptyl-1,3,5-trimethylbenzene (CID 91176517) is 2-heptyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-heptyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-heptyl-1,3,5-trimethylbenzene is CCCCCCCc1c(C)cc(C)cc1C.
What is the InChIKey of 2-heptyl-1,3,5-trimethylbenzene?
The InChIKey is BMSUMGICXFOLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-6-7-8-9-10-16-14(3)11-13(2)12-15(16)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-heptyl-1,3,5-trimethylbenzene?
2-heptyl-1,3,5-trimethylbenzene has a molecular weight of 218.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 91176517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).