1,3-dimethyl-2-octan-3-ylbenzene

C16H26 — CID 144744268

IUPAC1,3-dimethyl-2-octan-3-ylbenzene
SMILESCCCCCC(CC)c1c(C)cccc1C
InChIInChI=1S/C16H26/c1-5-7-8-12-15(6-2)16-13(3)10-9-11-14(16)4/h9-11,15H,5-8,12H2,1-4H3
InChIKeyMOMFTQFKLZNGCV-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.38
Rot. Bonds6

About 1,3-dimethyl-2-octan-3-ylbenzene

1,3-dimethyl-2-octan-3-ylbenzene (PubChem CID 144744268) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,3-dimethyl-2-octan-3-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-octan-3-ylbenzene
PubChem CID144744268
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,3-dimethyl-2-octan-3-ylbenzene
SMILESCCCCCC(CC)c1c(C)cccc1C
InChIInChI=1S/C16H26/c1-5-7-8-12-15(6-2)16-13(3)10-9-11-14(16)4/h9-11,15H,5-8,12H2,1-4H3
InChIKeyMOMFTQFKLZNGCV-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

1-decan-3-yl-2-methylbenzene
CID 152506171
1-(2,6-dimethylphenyl)-N-ethylhexan-1-amine
CID 114027005
octan-3-ylbenzene
CID 519547
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892
N-[2-(2,6-dimethylphenyl)heptyl]-5-methyl-1,3-thiazol-2-amine
CID 139744682
bis[2,3-di(octan-3-yl)phenoxy]phosphane
CID 69049734
(1R)-1-(2-chloro-6-methylphenyl)hexan-1-amine;hydrochloride
CID 171210725
hexane;1,2,3-trimethylbenzene
CID 159405289
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
2-dodecyl-3-nonan-3-ylphenol
CID 174777287

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-octan-3-ylbenzene?
The IUPAC name of 1,3-dimethyl-2-octan-3-ylbenzene (CID 144744268) is 1,3-dimethyl-2-octan-3-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-octan-3-ylbenzene?
The canonical SMILES for 1,3-dimethyl-2-octan-3-ylbenzene is CCCCCC(CC)c1c(C)cccc1C.
What is the InChIKey of 1,3-dimethyl-2-octan-3-ylbenzene?
The InChIKey is MOMFTQFKLZNGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-5-7-8-12-15(6-2)16-13(3)10-9-11-14(16)4/h9-11,15H,5-8,12H2,1-4H3.
What are the key properties of 1,3-dimethyl-2-octan-3-ylbenzene?
1,3-dimethyl-2-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-2-octan-3-ylbenzene is sourced from PubChem (CID 144744268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).