1-hexyl-4-methylbenzene;toluene

C20H28 — CID 173071388

IUPAC1-hexyl-4-methylbenzene;toluene
SMILESCCCCCCc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C13H20.C7H8/c1-3-4-5-6-7-13-10-8-12(2)9-11-13;1-7-5-3-2-4-6-7/h8-11H,3-7H2,1-2H3;2-6H,1H3
InChIKeyQFCYMCDNDXZVTC-UHFFFAOYSA-N
MW268.44 g/mol
LogP6.11
Rot. Bonds5

About 1-hexyl-4-methylbenzene;toluene

1-hexyl-4-methylbenzene;toluene (PubChem CID 173071388) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-hexyl-4-methylbenzene;toluene.

Molecular Properties

Compound Name1-hexyl-4-methylbenzene;toluene
PubChem CID173071388
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-hexyl-4-methylbenzene;toluene
SMILESCCCCCCc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C13H20.C7H8/c1-3-4-5-6-7-13-10-8-12(2)9-11-13;1-7-5-3-2-4-6-7/h8-11H,3-7H2,1-2H3;2-6H,1H3
InChIKeyQFCYMCDNDXZVTC-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.11
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-methyl-4-octylbenzene
CID 11052746
1-pentadecyl-4-phenylbenzene
CID 57166115
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
bis(heptane);toluene
CID 157306102
benzene;heptane;hexane;toluene
CID 160959480
hexylbenzene;hydrogen peroxide
CID 90001206
dodecylbenzene;sulfane
CID 20560423
CID 67791041
CID 67791041

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-methylbenzene;toluene?
The IUPAC name of 1-hexyl-4-methylbenzene;toluene (CID 173071388) is 1-hexyl-4-methylbenzene;toluene.
What is the SMILES notation for 1-hexyl-4-methylbenzene;toluene?
The canonical SMILES for 1-hexyl-4-methylbenzene;toluene is CCCCCCc1ccc(C)cc1.Cc1ccccc1.
What is the InChIKey of 1-hexyl-4-methylbenzene;toluene?
The InChIKey is QFCYMCDNDXZVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C7H8/c1-3-4-5-6-7-13-10-8-12(2)9-11-13;1-7-5-3-2-4-6-7/h8-11H,3-7H2,1-2H3;2-6H,1H3.
What are the key properties of 1-hexyl-4-methylbenzene;toluene?
1-hexyl-4-methylbenzene;toluene has a molecular weight of 268.44 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-methylbenzene;toluene is sourced from PubChem (CID 173071388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).