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

C48H110 — CID 157406316

IUPACbutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
SMILESC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.C7H16.4C5H12.2C4H10.C3H8.C2H6.CH4/c1-7-5-3-2-4-6-7;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;/h2-6H,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
InChIKeyBNTGLXVWSZRRTR-UHFFFAOYSA-N
MW687.41 g/mol
LogP19.87
Rot. Bonds9

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

butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene (PubChem CID 157406316) has the molecular formula C48H110 and a molecular weight of 687.41 g/mol. Its IUPAC name is butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene.

Molecular Properties

Compound Namebutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
PubChem CID157406316
Molecular FormulaC48H110
Molecular Weight687.41 g/mol
Exact Mass686.86
IUPAC Namebutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
SMILESC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.C7H16.4C5H12.2C4H10.C3H8.C2H6.CH4/c1-7-5-3-2-4-6-7;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;/h2-6H,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
InChIKeyBNTGLXVWSZRRTR-UHFFFAOYSA-N
XLogP19.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.41
LogP ≤ 519.87
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

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CID 160610124
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Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene?
The IUPAC name of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene (CID 157406316) is butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene.
What is the SMILES notation for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene?
The canonical SMILES for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene is C.CC.CC(C)(C)C.CC(C)C.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);2-methylpropane;pentane;propane;toluene?
The InChIKey is BNTGLXVWSZRRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C7H16.4C5H12.2C4H10.C3H8.C2H6.CH4/c1-7-5-3-2-4-6-7;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;/h2-6H,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);2-methylpropane;pentane;propane;toluene?
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene has a molecular weight of 687.41 g/mol, XLogP of 19.87, 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);2-methylpropane;pentane;propane;toluene is sourced from PubChem (CID 157406316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).