2,4-dihexyl-1-methylbenzene;toluene

C82H104 — CID 173347627

IUPAC2,4-dihexyl-1-methylbenzene;toluene
SMILESCCCCCCc1ccc(C)c(CCCCCC)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C19H32.9C7H8/c1-4-6-8-10-12-18-15-14-17(3)19(16-18)13-11-9-7-5-2;9*1-7-5-3-2-4-6-7/h14-16H,4-13H2,1-3H3;9*2-6H,1H3
InChIKeyNKAKMGZQSGAQNK-UHFFFAOYSA-N
MW1089.73 g/mol
LogP24.20
Rot. Bonds10

About 2,4-dihexyl-1-methylbenzene;toluene

2,4-dihexyl-1-methylbenzene;toluene (PubChem CID 173347627) has the molecular formula C82H104 and a molecular weight of 1089.73 g/mol. Its IUPAC name is 2,4-dihexyl-1-methylbenzene;toluene.

Molecular Properties

Compound Name2,4-dihexyl-1-methylbenzene;toluene
PubChem CID173347627
Molecular FormulaC82H104
Molecular Weight1089.73 g/mol
Exact Mass1088.81
IUPAC Name2,4-dihexyl-1-methylbenzene;toluene
SMILESCCCCCCc1ccc(C)c(CCCCCC)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C19H32.9C7H8/c1-4-6-8-10-12-18-15-14-17(3)19(16-18)13-11-9-7-5-2;9*1-7-5-3-2-4-6-7/h14-16H,4-13H2,1-3H3;9*2-6H,1H3
InChIKeyNKAKMGZQSGAQNK-UHFFFAOYSA-N
XLogP24.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.73
LogP ≤ 524.20
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-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
1-hexyl-4-methylbenzene;toluene
CID 173071388
1,2-dimethyl-4-octylbenzene
CID 14044616
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353

Frequently Asked Questions

What is the IUPAC name of 2,4-dihexyl-1-methylbenzene;toluene?
The IUPAC name of 2,4-dihexyl-1-methylbenzene;toluene (CID 173347627) is 2,4-dihexyl-1-methylbenzene;toluene.
What is the SMILES notation for 2,4-dihexyl-1-methylbenzene;toluene?
The canonical SMILES for 2,4-dihexyl-1-methylbenzene;toluene is CCCCCCc1ccc(C)c(CCCCCC)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 2,4-dihexyl-1-methylbenzene;toluene?
The InChIKey is NKAKMGZQSGAQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32.9C7H8/c1-4-6-8-10-12-18-15-14-17(3)19(16-18)13-11-9-7-5-2;9*1-7-5-3-2-4-6-7/h14-16H,4-13H2,1-3H3;9*2-6H,1H3.
What are the key properties of 2,4-dihexyl-1-methylbenzene;toluene?
2,4-dihexyl-1-methylbenzene;toluene has a molecular weight of 1089.73 g/mol, XLogP of 24.20, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihexyl-1-methylbenzene;toluene is sourced from PubChem (CID 173347627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).