1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)

C61H104 — CID 154679400

IUPAC1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
SMILESC=C(C)c1cc(C)ccc1C.C=CC(C)C.C=CC(C)C.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCCC.CCCCCCCC
InChIInChI=1S/C11H14.2C9H10.2C8H18.C6H14.2C5H10/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;2*1-3-5-7-8-6-4-2;1-3-5-6-4-2;2*1-4-5(2)3/h5-7H,1H2,2-4H3;2*3-7H,1H2,2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;2*4-5H,1H2,2-3H3
InChIKeyNIDNZBISUCFBGK-UHFFFAOYSA-N
MW837.50 g/mol
LogP21.59
Rot. Bonds18

About 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)

1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) (PubChem CID 154679400) has the molecular formula C61H104 and a molecular weight of 837.50 g/mol. Its IUPAC name is 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane).

Molecular Properties

Compound Name1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
PubChem CID154679400
Molecular FormulaC61H104
Molecular Weight837.50 g/mol
Exact Mass836.81
IUPAC Name1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
SMILESC=C(C)c1cc(C)ccc1C.C=CC(C)C.C=CC(C)C.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCCC.CCCCCCCC
InChIInChI=1S/C11H14.2C9H10.2C8H18.C6H14.2C5H10/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;2*1-3-5-7-8-6-4-2;1-3-5-6-4-2;2*1-4-5(2)3/h5-7H,1H2,2-4H3;2*3-7H,1H2,2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;2*4-5H,1H2,2-3H3
InChIKeyNIDNZBISUCFBGK-UHFFFAOYSA-N
XLogP21.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.50
LogP ≤ 521.59
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

but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane
CID 142526275
1-ethenyl-4-(4-methylphenyl)benzene;hexane
CID 142178486
2,5-dimethyl-N-(3-methylbut-1-en-2-yl)-N-octylaniline
CID 163588867
1,4-dimethyl-2-prop-1-en-2-ylbenzene;ethane;3-ethylpentane;2-methylprop-1-ene;propane;1,2-xylene
CID 171512007
butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
CID 67896874
1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 159294849
N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
CID 20554605
CID 174976037
CID 174976037
1-ethenyl-4-methylbenzene;methane
CID 142136023
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
2-ethenyl-1,5-dimethyl-3-prop-1-en-2-ylbenzene
CID 145238081
2-fluoro-1,4-dimethylbenzene;bis(nonane)
CID 143987706

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
The IUPAC name of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) (CID 154679400) is 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane).
What is the SMILES notation for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
The canonical SMILES for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) is C=C(C)c1cc(C)ccc1C.C=CC(C)C.C=CC(C)C.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCCC.CCCCCCCC.
What is the InChIKey of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
The InChIKey is NIDNZBISUCFBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.2C9H10.2C8H18.C6H14.2C5H10/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;2*1-3-5-7-8-6-4-2;1-3-5-6-4-2;2*1-4-5(2)3/h5-7H,1H2,2-4H3;2*3-7H,1H2,2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;2*4-5H,1H2,2-3H3.
What are the key properties of 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)?
1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) has a molecular weight of 837.50 g/mol, XLogP of 21.59, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane) is sourced from PubChem (CID 154679400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).