1,3-dimethyl-5-octan-3-ylbenzene

C16H26 — CID 19963892

IUPAC1,3-dimethyl-5-octan-3-ylbenzene
SMILESCCCCCC(CC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H26/c1-5-7-8-9-15(6-2)16-11-13(3)10-14(4)12-16/h10-12,15H,5-9H2,1-4H3
InChIKeyYTAOLRZLGJCVGF-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.38
Rot. Bonds6

About 1,3-dimethyl-5-octan-3-ylbenzene

1,3-dimethyl-5-octan-3-ylbenzene (PubChem CID 19963892) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-octan-3-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-octan-3-ylbenzene
PubChem CID19963892
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,3-dimethyl-5-octan-3-ylbenzene
SMILESCCCCCC(CC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H26/c1-5-7-8-9-15(6-2)16-11-13(3)10-14(4)12-16/h10-12,15H,5-9H2,1-4H3
InChIKeyYTAOLRZLGJCVGF-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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

(1R)-1-(3,5-dimethylphenyl)hexan-1-amine
CID 171202167
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
octan-3-ylbenzene
CID 519547
5-(3,5-dimethylphenyl)heptan-2-one
CID 83922345
1-(3,5-dimethylphenyl)-N-methylhexan-1-amine
CID 115797265
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
1-octan-3-yl-4-prop-1-en-2-ylbenzene
CID 144723929
2-octan-3-ylnaphthalene
CID 14029920
1-(3,5-dimethylphenyl)-N-propyloctan-1-amine
CID 115796817
4-decan-3-yl-1,2-difluorobenzene
CID 129157108
4-dodecan-3-ylphenol
CID 12820022

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-octan-3-ylbenzene?
The IUPAC name of 1,3-dimethyl-5-octan-3-ylbenzene (CID 19963892) is 1,3-dimethyl-5-octan-3-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-octan-3-ylbenzene?
The canonical SMILES for 1,3-dimethyl-5-octan-3-ylbenzene is CCCCCC(CC)c1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-octan-3-ylbenzene?
The InChIKey is YTAOLRZLGJCVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-7-8-9-15(6-2)16-11-13(3)10-14(4)12-16/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-octan-3-ylbenzene?
1,3-dimethyl-5-octan-3-ylbenzene has a molecular weight of 218.38 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-octan-3-ylbenzene is sourced from PubChem (CID 19963892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).