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

C68H130 — CID 161333211

IUPACbutane;2,2-dimethylpropane;ethane;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene
SMILESC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCc1ccc(C)cc1.CCc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C10H14.C9H12.C8H10.C7H8.4C5H12.2C4H10.C3H8.C2H6.CH4/c1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;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;/h5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2-6H,1H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1H4
InChIKeyVLRPOKXZASRQAB-UHFFFAOYSA-N
MW947.79 g/mol
LogP24.70
Rot. Bonds8

About 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

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 (PubChem CID 161333211) has the molecular formula C68H130 and a molecular weight of 947.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;2,2-dimethylpropane;ethane;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene
PubChem CID161333211
Molecular FormulaC68H130
Molecular Weight947.79 g/mol
Exact Mass947.02
IUPAC Namebutane;2,2-dimethylpropane;ethane;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene
SMILESC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCc1ccc(C)cc1.CCc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccccc1
InChIInChI=1S/C10H14.C9H12.C8H10.C7H8.4C5H12.2C4H10.C3H8.C2H6.CH4/c1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;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;/h5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2-6H,1H3;1-4H3;2*5H,4H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3;1H4
InChIKeyVLRPOKXZASRQAB-UHFFFAOYSA-N
XLogP24.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.79
LogP ≤ 524.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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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;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;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene
CID 158721160
butane;methane;propane;propylbenzene;toluene
CID 160913723
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane
CID 160516837
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
ethane;2-methylbutane;1-phenyl-4-(4-propylphenyl)benzene
CID 144519167
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
butane;ethane;1-methyl-4-propylbenzene;propane
CID 142050311
1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
CID 165022765
ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene
CID 176686204
ethylbenzene;methane;propane;toluene
CID 159984760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.CCC(C)C.CCCC.CCCCC.CCCc1ccc(C)cc1.CCc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VLRPOKXZASRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H12.C8H10.C7H8.4C5H12.2C4H10.C3H8.C2H6.CH4/c1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7;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;/h5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2-6H,1H3;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;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene?
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 has a molecular weight of 947.79 g/mol, XLogP of 24.70, 8 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;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene is sourced from PubChem (CID 161333211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).