butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)

C53H86 — CID 157062114

IUPACbutane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)
SMILESCC.CC.CC.CCC.CCCC.Cc1cc(C)c(C)cc1C.Cc1ccc(C)c2c(C)ccc(C)c12.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/C14H16.C10H14.2C8H10.C4H10.C3H8.3C2H6/c1-9-5-6-11(3)14-12(4)8-7-10(2)13(9)14;1-7-5-9(3)10(4)6-8(7)2;2*1-7-5-3-4-6-8(7)2;1-3-4-2;1-3-2;3*1-2/h5-8H,1-4H3;5-6H,1-4H3;2*3-6H,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3
InChIKeyABLITOBGGSGVJZ-UHFFFAOYSA-N
MW723.27 g/mol
LogP17.90
Rot. Bonds1

About butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)

butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene) (PubChem CID 157062114) has the molecular formula C53H86 and a molecular weight of 723.27 g/mol. Its IUPAC name is butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene).

Molecular Properties

Compound Namebutane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)
PubChem CID157062114
Molecular FormulaC53H86
Molecular Weight723.27 g/mol
Exact Mass722.67
IUPAC Namebutane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)
SMILESCC.CC.CC.CCC.CCCC.Cc1cc(C)c(C)cc1C.Cc1ccc(C)c2c(C)ccc(C)c12.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/C14H16.C10H14.2C8H10.C4H10.C3H8.3C2H6/c1-9-5-6-11(3)14-12(4)8-7-10(2)13(9)14;1-7-5-9(3)10(4)6-8(7)2;2*1-7-5-3-4-6-8(7)2;1-3-4-2;1-3-2;3*1-2/h5-8H,1-4H3;5-6H,1-4H3;2*3-6H,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3
InChIKeyABLITOBGGSGVJZ-UHFFFAOYSA-N
XLogP17.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.27
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)?
The IUPAC name of butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene) (CID 157062114) is butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene).
What is the SMILES notation for butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)?
The canonical SMILES for butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene) is CC.CC.CC.CCC.CCCC.Cc1cc(C)c(C)cc1C.Cc1ccc(C)c2c(C)ccc(C)c12.Cc1ccccc1C.Cc1ccccc1C.
What is the InChIKey of butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)?
The InChIKey is ABLITOBGGSGVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C10H14.2C8H10.C4H10.C3H8.3C2H6/c1-9-5-6-11(3)14-12(4)8-7-10(2)13(9)14;1-7-5-9(3)10(4)6-8(7)2;2*1-7-5-3-4-6-8(7)2;1-3-4-2;1-3-2;3*1-2/h5-8H,1-4H3;5-6H,1-4H3;2*3-6H,1-2H3;3-4H2,1-2H3;3H2,1-2H3;3*1-2H3.
What are the key properties of butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene)?
butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene) has a molecular weight of 723.27 g/mol, XLogP of 17.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;propane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene;bis(1,2-xylene) is sourced from PubChem (CID 157062114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).