bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane

C199H298 — CID 157368608

IUPACbis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane
SMILESC.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C=CCC.C=CCC.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCc1ccc(CC)cc1
InChIInChI=1S/C10H14.7C10H12.5C8H18.13C5H6.C5H12.2C4H8.CH4/c8*1-3-9-5-7-10(4-2)8-6-9;5*1-3-5-7-8-6-4-2;13*1-2-4-5-3-1;1-3-5-4-2;2*1-3-4-2;/h5-8H,3-4H2,1-2H3;7*3,5-8H,1,4H2,2H3;5*3-8H2,1-2H3;13*1-4H,5H2;3-5H2,1-2H3;2*3H,1,4H2,2H3;1H4
InChIKeyBJMFXGOAFWUACQ-UHFFFAOYSA-N
MW2690.57 g/mol
LogP65.42
Rot. Bonds45

About bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane

bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane (PubChem CID 157368608) has the molecular formula C199H298 and a molecular weight of 2690.57 g/mol. Its IUPAC name is bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane.

Molecular Properties

Compound Namebis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane
PubChem CID157368608
Molecular FormulaC199H298
Molecular Weight2690.57 g/mol
Exact Mass2688.33
IUPAC Namebis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane
SMILESC.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C=CCC.C=CCC.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCc1ccc(CC)cc1
InChIInChI=1S/C10H14.7C10H12.5C8H18.13C5H6.C5H12.2C4H8.CH4/c8*1-3-9-5-7-10(4-2)8-6-9;5*1-3-5-7-8-6-4-2;13*1-2-4-5-3-1;1-3-5-4-2;2*1-3-4-2;/h5-8H,3-4H2,1-2H3;7*3,5-8H,1,4H2,2H3;5*3-8H2,1-2H3;13*1-4H,5H2;3-5H2,1-2H3;2*3H,1,4H2,2H3;1H4
InChIKeyBJMFXGOAFWUACQ-UHFFFAOYSA-N
XLogP65.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms199
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002690.57
LogP ≤ 565.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hexakis(cyclopenta-1,3-diene);ethane;1-ethenyl-4-ethylbenzene;heptane;methane;tris(octane)
CID 158135421
bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane
CID 161394922
tris(cyclopenta-1,3-diene);bis(1-ethenyl-4-ethylbenzene);ethylbenzene;bis((Z)-pent-2-ene)
CID 162272940
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
1-ethenoxypentane;1-ethenyl-4-ethylbenzene
CID 54369446
1,4-diethylbenzene;heptane
CID 175370860
1-ethenyl-4-(4-methylphenyl)benzene;hexane
CID 142178486
1-ethenyl-4-ethylbenzene;pyrrolidine
CID 174791153
N-[(4-ethenylphenyl)methyl]-N-nonylnonan-1-amine
CID 14420661
N-dodecyl-N-[(4-ethenylphenyl)methyl]dodecan-1-amine
CID 14420666
1-(4-ethenylphenyl)-N-hexylmethanimine
CID 66742447

Frequently Asked Questions

What is the IUPAC name of bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane?
The IUPAC name of bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane (CID 157368608) is bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane.
What is the SMILES notation for bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane?
The canonical SMILES for bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane is C.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C=CCC.C=CCC.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCCCCCCC.CCc1ccc(CC)cc1.
What is the InChIKey of bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane?
The InChIKey is BJMFXGOAFWUACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.7C10H12.5C8H18.13C5H6.C5H12.2C4H8.CH4/c8*1-3-9-5-7-10(4-2)8-6-9;5*1-3-5-7-8-6-4-2;13*1-2-4-5-3-1;1-3-5-4-2;2*1-3-4-2;/h5-8H,3-4H2,1-2H3;7*3,5-8H,1,4H2,2H3;5*3-8H2,1-2H3;13*1-4H,5H2;3-5H2,1-2H3;2*3H,1,4H2,2H3;1H4.
What are the key properties of bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane?
bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane has a molecular weight of 2690.57 g/mol, XLogP of 65.42, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-1-ene);tridecakis(cyclopenta-1,3-diene);1,4-diethylbenzene;heptakis(1-ethenyl-4-ethylbenzene);methane;pentakis(octane);pentane is sourced from PubChem (CID 157368608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).