tert-butylbenzene;hexane

C16H28 — CID 175254424

IUPACtert-butylbenzene;hexane
SMILESCC(C)(C)c1ccccc1.CCCCCC
InChIInChI=1S/C10H14.C6H14/c1-10(2,3)9-7-5-4-6-8-9;1-3-5-6-4-2/h4-8H,1-3H3;3-6H2,1-2H3
InChIKeyHITFKNJQQJDAJU-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.57
Rot. Bonds3

About tert-butylbenzene;hexane

tert-butylbenzene;hexane (PubChem CID 175254424) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is tert-butylbenzene;hexane.

Molecular Properties

Compound Nametert-butylbenzene;hexane
PubChem CID175254424
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Nametert-butylbenzene;hexane
SMILESCC(C)(C)c1ccccc1.CCCCCC
InChIInChI=1S/C10H14.C6H14/c1-10(2,3)9-7-5-4-6-8-9;1-3-5-6-4-2/h4-8H,1-3H3;3-6H2,1-2H3
InChIKeyHITFKNJQQJDAJU-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.57
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

CID 171375456
CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenylhexan-1-amine
CID 20568221
2-phenyldecan-2-amine
CID 63408050
N-(1,1-diphenylethyl)pentan-1-amine
CID 67665508
2-phenylicosan-2-amine;hydrochloride
CID 173065845
N-(2-phenylpropan-2-yl)dodecan-1-amine
CID 18319434
2-phenylheptan-2-yloxysilane
CID 173162133

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;hexane?
The IUPAC name of tert-butylbenzene;hexane (CID 175254424) is tert-butylbenzene;hexane.
What is the SMILES notation for tert-butylbenzene;hexane?
The canonical SMILES for tert-butylbenzene;hexane is CC(C)(C)c1ccccc1.CCCCCC.
What is the InChIKey of tert-butylbenzene;hexane?
The InChIKey is HITFKNJQQJDAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C6H14/c1-10(2,3)9-7-5-4-6-8-9;1-3-5-6-4-2/h4-8H,1-3H3;3-6H2,1-2H3.
What are the key properties of tert-butylbenzene;hexane?
tert-butylbenzene;hexane has a molecular weight of 220.40 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;hexane is sourced from PubChem (CID 175254424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).