hexane;1,2,3-trimethylbenzene

C15H26 — CID 159405289

IUPAChexane;1,2,3-trimethylbenzene
SMILESCCCCCC.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C6H14/c1-7-5-4-6-8(2)9(7)3;1-3-5-6-4-2/h4-6H,1-3H3;3-6H2,1-2H3
InChIKeyLNWLHKYKKNVXFQ-UHFFFAOYSA-N
MW206.37 g/mol
LogP5.20
Rot. Bonds3

About hexane;1,2,3-trimethylbenzene

hexane;1,2,3-trimethylbenzene (PubChem CID 159405289) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is hexane;1,2,3-trimethylbenzene.

Molecular Properties

Compound Namehexane;1,2,3-trimethylbenzene
PubChem CID159405289
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Namehexane;1,2,3-trimethylbenzene
SMILESCCCCCC.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C6H14/c1-7-5-4-6-8(2)9(7)3;1-3-5-6-4-2/h4-6H,1-3H3;3-6H2,1-2H3
InChIKeyLNWLHKYKKNVXFQ-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500206.37
LogP ≤ 55.20
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

butan-1-ol;1,2,3-trimethylbenzene
CID 174803565
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
benzene;1,2,3-trimethylbenzene
CID 159605245
ethane;1,2,3-trimethylbenzene
CID 54068667
(2,3-dimethylphenyl)-dipentylphosphane
CID 90112101
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
CID 175950206
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
(2,3-dimethylphenyl)-heptylphosphane
CID 150201663
1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
CID 174529891
bis(2,3-dimethylphenyl)-octylphosphane
CID 161297882
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799

Frequently Asked Questions

What is the IUPAC name of hexane;1,2,3-trimethylbenzene?
The IUPAC name of hexane;1,2,3-trimethylbenzene (CID 159405289) is hexane;1,2,3-trimethylbenzene.
What is the SMILES notation for hexane;1,2,3-trimethylbenzene?
The canonical SMILES for hexane;1,2,3-trimethylbenzene is CCCCCC.Cc1cccc(C)c1C.
What is the InChIKey of hexane;1,2,3-trimethylbenzene?
The InChIKey is LNWLHKYKKNVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H14/c1-7-5-4-6-8(2)9(7)3;1-3-5-6-4-2/h4-6H,1-3H3;3-6H2,1-2H3.
What are the key properties of hexane;1,2,3-trimethylbenzene?
hexane;1,2,3-trimethylbenzene has a molecular weight of 206.37 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1,2,3-trimethylbenzene is sourced from PubChem (CID 159405289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).