butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene

C55H124 — CID 158721160

IUPACbutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene
SMILESC.CC.CC(C)(C)C.CC(C)C.CC1CCCCC1.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC.Cc1ccccc1
InChIInChI=1S/C7H14.C7H8.C7H16.4C5H12.2C4H10.C3H8.C2H6.CH4/c2*1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-5(2,3)4;2*1-4-5(2)3;1-3-5-4-2;1-4(2)3;1-3-4-2;1-3-2;1-2;/h7H,2-6H2,1H3;2-6H,1H3;3-7H2,1-2H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1H4
InChIKeyIJXWERYOSRHKAC-UHFFFAOYSA-N
MW785.60 g/mol
LogP22.46
Rot. Bonds9

About butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene

butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene (PubChem CID 158721160) has the molecular formula C55H124 and a molecular weight of 785.60 g/mol. Its IUPAC name is butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene.

Molecular Properties

Compound Namebutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene
PubChem CID158721160
Molecular FormulaC55H124
Molecular Weight785.60 g/mol
Exact Mass784.97
IUPAC Namebutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene
SMILESC.CC.CC(C)(C)C.CC(C)C.CC1CCCCC1.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC.Cc1ccccc1
InChIInChI=1S/C7H14.C7H8.C7H16.4C5H12.2C4H10.C3H8.C2H6.CH4/c2*1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-5(2,3)4;2*1-4-5(2)3;1-3-5-4-2;1-4(2)3;1-3-4-2;1-3-2;1-2;/h7H,2-6H2,1H3;2-6H,1H3;3-7H2,1-2H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1H4
InChIKeyIJXWERYOSRHKAC-UHFFFAOYSA-N
XLogP22.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.60
LogP ≤ 522.46
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

butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
CID 157406316
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane
CID 160602933
butane;2,2-dimethylpropane;ethane;fluoromethane;methane;bis(2-methylbutane);1-methyl-4-phenylbenzene;2-methylpropane;pentane;propane;toluene;1,1,1-trifluoroethane
CID 160610124
butane;2,2-dimethylpropane;ethane;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene
CID 161333211
bromomethane;chloromethane;1,4-dimethylcyclohexane;ethane;methoxymethane;methylcyclohexane;propane;toluene;undecakis(1,4-xylene)
CID 162039295
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CID 162066878
ethane;methane;methylcyclohexane;pentane;prop-1-en-2-ylbenzene
CID 155726021
ethane;tris(methylcyclohexane);octane
CID 142912940
ethane;heptane;toluene
CID 145106448
bis(heptane);toluene
CID 157306102
benzene;heptane;hexane;toluene
CID 160959480
butane;2,2-dimethylpropane;ethane;methane;2-methylbutane;3-methylpentane;2-methylpropane;pentane;propane
CID 161338456

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene?
The IUPAC name of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene (CID 158721160) is butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene.
What is the SMILES notation for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene?
The canonical SMILES for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene is C.CC.CC(C)(C)C.CC(C)C.CC1CCCCC1.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC.Cc1ccccc1.
What is the InChIKey of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene?
The InChIKey is IJXWERYOSRHKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C7H8.C7H16.4C5H12.2C4H10.C3H8.C2H6.CH4/c2*1-7-5-3-2-4-6-7;1-3-5-7-6-4-2;1-5(2,3)4;2*1-4-5(2)3;1-3-5-4-2;1-4(2)3;1-3-4-2;1-3-2;1-2;/h7H,2-6H2,1H3;2-6H,1H3;3-7H2,1-2H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1H4.
What are the key properties of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene?
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene has a molecular weight of 785.60 g/mol, XLogP of 22.46, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene is sourced from PubChem (CID 158721160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).