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

C48H116 — CID 160602933

IUPACbutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane
SMILESC.CC.CC(C)(C)C.CC(C)C.CC1CCCCC1.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC
InChIInChI=1S/C7H14.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;/h7H,2-6H2,1H3;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
InChIKeyRENAATLQAWHDTM-UHFFFAOYSA-N
MW693.46 g/mol
LogP20.46
Rot. Bonds9

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

butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane (PubChem CID 160602933) has the molecular formula C48H116 and a molecular weight of 693.46 g/mol. Its IUPAC name is butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane.

Molecular Properties

Compound Namebutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane
PubChem CID160602933
Molecular FormulaC48H116
Molecular Weight693.46 g/mol
Exact Mass692.91
IUPAC Namebutane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane
SMILESC.CC.CC(C)(C)C.CC(C)C.CC1CCCCC1.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC
InChIInChI=1S/C7H14.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;/h7H,2-6H2,1H3;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
InChIKeyRENAATLQAWHDTM-UHFFFAOYSA-N
XLogP20.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.46
LogP ≤ 520.46
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);methylcyclohexane;2-methylpropane;pentane;propane;toluene
CID 158721160
butane;2,2-dimethylbutane;(1R)-1,2-dimethylcyclopentane;2,2-dimethylpropane;ethane;ethylcyclobutane;ethylcyclopropane;methane;bis(2-methylbutane);methylcyclobutane;methylcyclopentane;methylcyclopropane;2-methylpropane;pentane;propane
CID 162066878
ethane;tris(methylcyclohexane);octane
CID 142912940
butane;2,2-dimethylpropane;ethane;methane;2-methylbutane;3-methylpentane;2-methylpropane;pentane;propane
CID 161338456
butane;bis(hexane);bis(methylcyclopentane)
CID 162195101
ethane;methylcyclohexane;2-methylhexane
CID 142043372
2,2-dimethylpropane;methylcyclohexane;methylcyclopentane;methylcyclopropane;4-methyloxane;3-methylpentane;2-methylpropane
CID 159754047
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
CID 157406316
butane;methylcyclobutane;methylcyclopropane;2-methylpropane;propane
CID 160734051
methane;methylcyclohexane;propane
CID 143031585
2-methylbutane;methylcyclobutane
CID 57473841
hexane;2-methylbutane;2-methylpropane;pentane
CID 160929547

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane?
The IUPAC name of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane (CID 160602933) is butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane.
What is the SMILES notation for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane?
The canonical SMILES for butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane is C.CC.CC(C)(C)C.CC(C)C.CC1CCCCC1.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCCCCC.
What is the InChIKey of butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane?
The InChIKey is RENAATLQAWHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.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;/h7H,2-6H2,1H3;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?
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane has a molecular weight of 693.46 g/mol, XLogP of 20.46, 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 is sourced from PubChem (CID 160602933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).