butane;1-ethyl-4-methylbenzene;methane;2-methylpropane

C21H48 — CID 160516837

IUPACbutane;1-ethyl-4-methylbenzene;methane;2-methylpropane
SMILESC.C.C.C.CC(C)C.CCCC.CCc1ccc(C)cc1
InChIInChI=1S/C9H12.2C4H10.4CH4/c1-3-9-6-4-8(2)5-7-9;1-4(2)3;1-3-4-2;;;;/h4-7H,3H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;4*1H4
InChIKeyQTTONQSOWJGLMI-UHFFFAOYSA-N
MW300.61 g/mol
LogP8.57
Rot. Bonds2

About butane;1-ethyl-4-methylbenzene;methane;2-methylpropane

butane;1-ethyl-4-methylbenzene;methane;2-methylpropane (PubChem CID 160516837) has the molecular formula C21H48 and a molecular weight of 300.61 g/mol. Its IUPAC name is butane;1-ethyl-4-methylbenzene;methane;2-methylpropane.

Molecular Properties

Compound Namebutane;1-ethyl-4-methylbenzene;methane;2-methylpropane
PubChem CID160516837
Molecular FormulaC21H48
Molecular Weight300.61 g/mol
Exact Mass300.38
IUPAC Namebutane;1-ethyl-4-methylbenzene;methane;2-methylpropane
SMILESC.C.C.C.CC(C)C.CCCC.CCc1ccc(C)cc1
InChIInChI=1S/C9H12.2C4H10.4CH4/c1-3-9-6-4-8(2)5-7-9;1-4(2)3;1-3-4-2;;;;/h4-7H,3H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;4*1H4
InChIKeyQTTONQSOWJGLMI-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.61
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
1-ethyl-4-methylbenzene;propane
CID 144580802
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
1-ethyl-4-methylbenzene;1,2,3,4,5-pentamethylcyclopentane
CID 91344204
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154
1-ethyl-4-methylbenzene;hydroxy(methyl)silane
CID 160772634
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
butane;ethane;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene
CID 142590749
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816

Frequently Asked Questions

What is the IUPAC name of butane;1-ethyl-4-methylbenzene;methane;2-methylpropane?
The IUPAC name of butane;1-ethyl-4-methylbenzene;methane;2-methylpropane (CID 160516837) is butane;1-ethyl-4-methylbenzene;methane;2-methylpropane.
What is the SMILES notation for butane;1-ethyl-4-methylbenzene;methane;2-methylpropane?
The canonical SMILES for butane;1-ethyl-4-methylbenzene;methane;2-methylpropane is C.C.C.C.CC(C)C.CCCC.CCc1ccc(C)cc1.
What is the InChIKey of butane;1-ethyl-4-methylbenzene;methane;2-methylpropane?
The InChIKey is QTTONQSOWJGLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C4H10.4CH4/c1-3-9-6-4-8(2)5-7-9;1-4(2)3;1-3-4-2;;;;/h4-7H,3H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;4*1H4.
What are the key properties of butane;1-ethyl-4-methylbenzene;methane;2-methylpropane?
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane has a molecular weight of 300.61 g/mol, XLogP of 8.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-ethyl-4-methylbenzene;methane;2-methylpropane is sourced from PubChem (CID 160516837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).