tert-butylbenzene;3-ethyl-2-methylpentane

C18H32 — CID 177346689

IUPACtert-butylbenzene;3-ethyl-2-methylpentane
SMILESCC(C)(C)c1ccccc1.CCC(CC)C(C)C
InChIInChI=1S/C10H14.C8H18/c1-10(2,3)9-7-5-4-6-8-9;1-5-8(6-2)7(3)4/h4-8H,1-3H3;7-8H,5-6H2,1-4H3
InChIKeyXDFJXXASQJDMDR-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.06
Rot. Bonds3

About tert-butylbenzene;3-ethyl-2-methylpentane

tert-butylbenzene;3-ethyl-2-methylpentane (PubChem CID 177346689) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is tert-butylbenzene;3-ethyl-2-methylpentane.

Molecular Properties

Compound Nametert-butylbenzene;3-ethyl-2-methylpentane
PubChem CID177346689
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Nametert-butylbenzene;3-ethyl-2-methylpentane
SMILESCC(C)(C)c1ccccc1.CCC(CC)C(C)C
InChIInChI=1S/C10H14.C8H18/c1-10(2,3)9-7-5-4-6-8-9;1-5-8(6-2)7(3)4/h4-8H,1-3H3;7-8H,5-6H2,1-4H3
InChIKeyXDFJXXASQJDMDR-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

CID 171375456
CID 171375456
tert-butylbenzene;hexane
CID 175254424
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
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
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
3-methyl-2-phenylpentan-2-ol
CID 13024634
(3,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 154351099
CID 142554279
CID 142554279
2,3-dimethylbutan-2-ylbenzene;ethane;2-methylbutane
CID 142581096

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;3-ethyl-2-methylpentane?
The IUPAC name of tert-butylbenzene;3-ethyl-2-methylpentane (CID 177346689) is tert-butylbenzene;3-ethyl-2-methylpentane.
What is the SMILES notation for tert-butylbenzene;3-ethyl-2-methylpentane?
The canonical SMILES for tert-butylbenzene;3-ethyl-2-methylpentane is CC(C)(C)c1ccccc1.CCC(CC)C(C)C.
What is the InChIKey of tert-butylbenzene;3-ethyl-2-methylpentane?
The InChIKey is XDFJXXASQJDMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H18/c1-10(2,3)9-7-5-4-6-8-9;1-5-8(6-2)7(3)4/h4-8H,1-3H3;7-8H,5-6H2,1-4H3.
What are the key properties of tert-butylbenzene;3-ethyl-2-methylpentane?
tert-butylbenzene;3-ethyl-2-methylpentane has a molecular weight of 248.45 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;3-ethyl-2-methylpentane is sourced from PubChem (CID 177346689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).