1,2-dimethyl-4-octylbenzene

C16H26 — CID 14044616

IUPAC1,2-dimethyl-4-octylbenzene
SMILESCCCCCCCCc1ccc(C)c(C)c1
InChIInChI=1S/C16H26/c1-4-5-6-7-8-9-10-16-12-11-14(2)15(3)13-16/h11-13H,4-10H2,1-3H3
InChIKeyQLDZGSZDEDZKAS-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.21
Rot. Bonds7

About 1,2-dimethyl-4-octylbenzene

1,2-dimethyl-4-octylbenzene (PubChem CID 14044616) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,2-dimethyl-4-octylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-octylbenzene
PubChem CID14044616
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,2-dimethyl-4-octylbenzene
SMILESCCCCCCCCc1ccc(C)c(C)c1
InChIInChI=1S/C16H26/c1-4-5-6-7-8-9-10-16-12-11-14(2)15(3)13-16/h11-13H,4-10H2,1-3H3
InChIKeyQLDZGSZDEDZKAS-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.21
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

1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
4-hexyl-2-methylbenzenethiol
CID 139814774
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
2-methyl-4-octadecylphenol
CID 3022311
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
4-heptyl-2-methylaniline
CID 23348805
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
CID 175900742
CID 175900742
1-(3,4-dimethylphenyl)heptan-4-amine
CID 64503666
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-octylbenzene?
The IUPAC name of 1,2-dimethyl-4-octylbenzene (CID 14044616) is 1,2-dimethyl-4-octylbenzene.
What is the SMILES notation for 1,2-dimethyl-4-octylbenzene?
The canonical SMILES for 1,2-dimethyl-4-octylbenzene is CCCCCCCCc1ccc(C)c(C)c1.
What is the InChIKey of 1,2-dimethyl-4-octylbenzene?
The InChIKey is QLDZGSZDEDZKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-4-5-6-7-8-9-10-16-12-11-14(2)15(3)13-16/h11-13H,4-10H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-octylbenzene?
1,2-dimethyl-4-octylbenzene has a molecular weight of 218.38 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-octylbenzene is sourced from PubChem (CID 14044616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).