cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene

C87H144Si — CID 161394079

IUPACcumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene
SMILESCC(C)(C)C.CC(C)C.CC(C)c1ccccc1.CC12CC3CC(CC(C3)C1)C2.CC1CCCCC1.CCC(C)C.C[Si](C)(C)C.Cc1cc(C(C)C)c(C)c(C(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C14H22.C11H18.C11H10.C10H14.C9H12.C7H14.C7H8.2C5H12.C4H12Si.C4H10/c1-9(2)13-7-11(5)8-14(10(3)4)12(13)6;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-8(2)10(4)9(3)6-7;1-8(2)9-6-4-3-5-7-9;2*1-7-5-3-2-4-6-7;1-5(2,3)4;1-4-5(2)3;1-5(2,3)4;1-4(2)3/h7-10H,1-6H3;8-10H,2-7H2,1H3;2-8H,1H3;5-6H,1-4H3;3-8H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;1-4H3;5H,4H2,1-3H3;1-4H3;4H,1-3H3
InChIKeyVTJBCVUOFRBSRW-UHFFFAOYSA-N
MW1218.19 g/mol
LogP28.95
Rot. Bonds4

About cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene

cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene (PubChem CID 161394079) has the molecular formula C87H144Si and a molecular weight of 1218.19 g/mol. Its IUPAC name is cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene.

Molecular Properties

Compound Namecumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene
PubChem CID161394079
Molecular FormulaC87H144Si
Molecular Weight1218.19 g/mol
Exact Mass1217.10
IUPAC Namecumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene
SMILESCC(C)(C)C.CC(C)C.CC(C)c1ccccc1.CC12CC3CC(CC(C3)C1)C2.CC1CCCCC1.CCC(C)C.C[Si](C)(C)C.Cc1cc(C(C)C)c(C)c(C(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C14H22.C11H18.C11H10.C10H14.C9H12.C7H14.C7H8.2C5H12.C4H12Si.C4H10/c1-9(2)13-7-11(5)8-14(10(3)4)12(13)6;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-8(2)10(4)9(3)6-7;1-8(2)9-6-4-3-5-7-9;2*1-7-5-3-2-4-6-7;1-5(2,3)4;1-4-5(2)3;1-5(2,3)4;1-4(2)3/h7-10H,1-6H3;8-10H,2-7H2,1H3;2-8H,1H3;5-6H,1-4H3;3-8H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;1-4H3;5H,4H2,1-3H3;1-4H3;4H,1-3H3
InChIKeyVTJBCVUOFRBSRW-UHFFFAOYSA-N
XLogP28.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.19
LogP ≤ 528.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene with MolForge

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Related Compounds

1,3-dimethylcyclohexane;methylcyclobutane;methylcyclohexane;methylcyclopentane;1,2,3,5-tetramethylbenzene;toluene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161051504
cis-(1S,2R)-1,2-dimethyl-3-propan-2-ylcyclopropane;bis(1-cyclohexylethylcyclohexane);(2S,6R)-2,6-dimethylbicyclo[2.2.1]heptane;(2R,6S)-2,6-dimethyl-7-oxabicyclo[2.2.1]heptane;ethane;methylcyclobutane;methylcycloheptane;methylcyclohexane;methylcyclononane;methylcyclooctane;methylcyclopentane;bis(1-methylnaphthalene);bis(2-methylnaphthalene);bis(1-phenylethylbenzene);1,3,5,7-tetramethyladamantane;toluene;1,3,5-trimethyladamantane;1,2,3-trimethylcyclopropane
CID 159631963
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);methylcyclohexane;2-methylpropane;pentane;propane;toluene
CID 158721160
1,4-dimethyl-1-(trifluoromethyl)cyclohexane;methylcyclohexane;1-methyl-2-propan-2-ylbenzene;tetramethylsilane;toluene;triethyl(methyl)silane;1,1,4-trimethylcyclohexane;1,2-xylene
CID 163496464
1,4-bis(4-methylphenyl)benzene;cumene;ethylbenzene;bis(1-methylnaphthalene)
CID 166528356
1,1,1,2,3,3-hexadeuterio-2-(trideuteriomethyl)butane;methylcyclopentane;2-methylpentane;1,2,3,5-tetramethylbenzene;toluene;1,1,1-trideuterio-2-(trideuteriomethyl)butane;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159557649
1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclohexane;1,1-dideuterioethylcyclopentane;2,2-dideuterio-3-methylbutane;toluene;1,1,1-trideuterio-2,2-dimethylpropane;1,2,3-trimethylbenzene;1,2-xylene;1,4-xylene
CID 159426586
ethane;1-methylnaphthalene;toluene
CID 91013579
1,3-dimethylnaphthalene;1,3-di(propan-2-yl)benzene
CID 157212509
1-butan-2-yl-4-methylbenzene;1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane;1-methyl-4-(2-methylpropyl)benzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propylbenzene;1,2,3,5-tetramethylbenzene;1,3,5-trimethylbenzene
CID 158750712
cumene;4-methylpiperidine
CID 158684278
ethane;methane;bis(1-methylnaphthalene);propane;toluene
CID 160954543

Frequently Asked Questions

What is the IUPAC name of cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene?
The IUPAC name of cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene (CID 161394079) is cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene.
What is the SMILES notation for cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene?
The canonical SMILES for cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene is CC(C)(C)C.CC(C)C.CC(C)c1ccccc1.CC12CC3CC(CC(C3)C1)C2.CC1CCCCC1.CCC(C)C.C[Si](C)(C)C.Cc1cc(C(C)C)c(C)c(C(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cccc2ccccc12.Cc1ccccc1.
What is the InChIKey of cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene?
The InChIKey is VTJBCVUOFRBSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C11H18.C11H10.C10H14.C9H12.C7H14.C7H8.2C5H12.C4H12Si.C4H10/c1-9(2)13-7-11(5)8-14(10(3)4)12(13)6;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-8(2)10(4)9(3)6-7;1-8(2)9-6-4-3-5-7-9;2*1-7-5-3-2-4-6-7;1-5(2,3)4;1-4-5(2)3;1-5(2,3)4;1-4(2)3/h7-10H,1-6H3;8-10H,2-7H2,1H3;2-8H,1H3;5-6H,1-4H3;3-8H,1-2H3;7H,2-6H2,1H3;2-6H,1H3;1-4H3;5H,4H2,1-3H3;1-4H3;4H,1-3H3.
What are the key properties of cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene?
cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene has a molecular weight of 1218.19 g/mol, XLogP of 28.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2,5-dimethyl-1,3-di(propan-2-yl)benzene;2,2-dimethylpropane;1-methyladamantane;2-methylbutane;methylcyclohexane;1-methylnaphthalene;2-methylpropane;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene is sourced from PubChem (CID 161394079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).