1-heptyl-2,3,5-trimethylbenzene

C16H26 — CID 90943000

IUPAC1-heptyl-2,3,5-trimethylbenzene
SMILESCCCCCCCc1cc(C)cc(C)c1C
InChIInChI=1S/C16H26/c1-5-6-7-8-9-10-16-12-13(2)11-14(3)15(16)4/h11-12H,5-10H2,1-4H3
InChIKeyXVYBQGMCJYLZJF-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.12
Rot. Bonds6

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

1-heptyl-2,3,5-trimethylbenzene (PubChem CID 90943000) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-heptyl-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-heptyl-2,3,5-trimethylbenzene
PubChem CID90943000
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-heptyl-2,3,5-trimethylbenzene
SMILESCCCCCCCc1cc(C)cc(C)c1C
InChIInChI=1S/C16H26/c1-5-6-7-8-9-10-16-12-13(2)11-14(3)15(16)4/h11-12H,5-10H2,1-4H3
InChIKeyXVYBQGMCJYLZJF-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

1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
3-(2,3,5-trimethylphenyl)propan-1-amine
CID 117277650
2-docosyl-4,6-dimethylbenzonitrile
CID 170695843
1-hex-5-ynyl-2,3,5-trimethylbenzene
CID 91149664
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
5-hexyl-4,7-dimethyl-2,3-dihydro-1H-indene
CID 90895714
2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2,3,5-trimethylbenzene?
The IUPAC name of 1-heptyl-2,3,5-trimethylbenzene (CID 90943000) is 1-heptyl-2,3,5-trimethylbenzene.
What is the SMILES notation for 1-heptyl-2,3,5-trimethylbenzene?
The canonical SMILES for 1-heptyl-2,3,5-trimethylbenzene is CCCCCCCc1cc(C)cc(C)c1C.
What is the InChIKey of 1-heptyl-2,3,5-trimethylbenzene?
The InChIKey is XVYBQGMCJYLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-6-7-8-9-10-16-12-13(2)11-14(3)15(16)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-heptyl-2,3,5-trimethylbenzene?
1-heptyl-2,3,5-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 1-heptyl-2,3,5-trimethylbenzene is sourced from PubChem (CID 90943000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).