but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane

C59H102 — CID 142526275

IUPACbut-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane
SMILESC=CC(C)C.C=CCC.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCC.CCCCCCCC.Cc1ccc(C)c(C(C)C)c1
InChIInChI=1S/C11H16.2C9H10.C8H18.C7H16.C6H14.C5H10.C4H8/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-4-5(2)3;1-3-4-2/h5-8H,1-4H3;2*3-7H,1H2,2H3;3-8H2,1-2H3;3-7H2,1-2H3;3-6H2,1-2H3;4-5H,1H2,2-3H3;3H,1,4H2,2H3
InChIKeyDRFZGGBGMZTKRK-UHFFFAOYSA-N
MW811.46 g/mol
LogP21.04
Rot. Bonds17

About but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane

but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane (PubChem CID 142526275) has the molecular formula C59H102 and a molecular weight of 811.46 g/mol. Its IUPAC name is but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane.

Molecular Properties

Compound Namebut-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane
PubChem CID142526275
Molecular FormulaC59H102
Molecular Weight811.46 g/mol
Exact Mass810.80
IUPAC Namebut-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane
SMILESC=CC(C)C.C=CCC.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCC.CCCCCCCC.Cc1ccc(C)c(C(C)C)c1
InChIInChI=1S/C11H16.2C9H10.C8H18.C7H16.C6H14.C5H10.C4H8/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-4-5(2)3;1-3-4-2/h5-8H,1-4H3;2*3-7H,1H2,2H3;3-8H2,1-2H3;3-7H2,1-2H3;3-6H2,1-2H3;4-5H,1H2,2-3H3;3H,1,4H2,2H3
InChIKeyDRFZGGBGMZTKRK-UHFFFAOYSA-N
XLogP21.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.46
LogP ≤ 521.04
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

1,4-dimethyl-2-prop-1-en-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);hexane;bis(3-methylbut-1-ene);bis(octane)
CID 154679400
1-ethenyl-4-(4-methylphenyl)benzene;hexane
CID 142178486
but-1-ene;ethane;hex-1-ene;1,2,4-trimethylbenzene
CID 144521975
1-(4-ethenylphenyl)-4-(4-methylphenyl)benzene
CID 123748481
2-(2,5-dimethylphenyl)hexan-3-ol
CID 83050609
N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
CID 20554605
CID 174976037
CID 174976037
1-ethenyl-4-methylbenzene;methane
CID 142136023
1-ethenyl-4-hexylbenzene
CID 21225742
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
4-ethenyl-2-methyl-1-octan-2-yloxybenzene
CID 139784148
1-ethenyl-4-propan-2-ylbenzene;1-ethyl-4-methylbenzene;hydrate
CID 142132949

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane?
The IUPAC name of but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane (CID 142526275) is but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane.
What is the SMILES notation for but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane?
The canonical SMILES for but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane is C=CC(C)C.C=CCC.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.CCCCCC.CCCCCCC.CCCCCCCC.Cc1ccc(C)c(C(C)C)c1.
What is the InChIKey of but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane?
The InChIKey is DRFZGGBGMZTKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.2C9H10.C8H18.C7H16.C6H14.C5H10.C4H8/c1-8(2)11-7-9(3)5-6-10(11)4;2*1-3-9-6-4-8(2)5-7-9;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-4-5(2)3;1-3-4-2/h5-8H,1-4H3;2*3-7H,1H2,2H3;3-8H2,1-2H3;3-7H2,1-2H3;3-6H2,1-2H3;4-5H,1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane?
but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane has a molecular weight of 811.46 g/mol, XLogP of 21.04, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1,4-dimethyl-2-propan-2-ylbenzene;bis(1-ethenyl-4-methylbenzene);heptane;hexane;3-methylbut-1-ene;octane is sourced from PubChem (CID 142526275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).