1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene

C58H94 — CID 158783071

IUPAC1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
SMILESC.C.C.C.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1
InChIInChI=1S/C12H18.2C11H16.2C10H14.4CH4/c1-8(2)12-6-9(3)11(5)10(4)7-12;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;;;;/h6-8H,1-5H3;2*5-8H,1-4H3;2*4-8H,1-3H3;4*1H4
InChIKeyIRIFGVONRPOXRD-UHFFFAOYSA-N
MW791.39 g/mol
LogP19.37
Rot. Bonds5

About 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene

1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene (PubChem CID 158783071) has the molecular formula C58H94 and a molecular weight of 791.39 g/mol. Its IUPAC name is 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
PubChem CID158783071
Molecular FormulaC58H94
Molecular Weight791.39 g/mol
Exact Mass790.74
IUPAC Name1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
SMILESC.C.C.C.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1
InChIInChI=1S/C12H18.2C11H16.2C10H14.4CH4/c1-8(2)12-6-9(3)11(5)10(4)7-12;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;;;;/h6-8H,1-5H3;2*5-8H,1-4H3;2*4-8H,1-3H3;4*1H4
InChIKeyIRIFGVONRPOXRD-UHFFFAOYSA-N
XLogP19.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.39
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene with MolForge

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Related Compounds

ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;methane;bis(1-methyl-2-propan-2-ylbenzene);bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-phenyl-4-propan-2-ylbenzene;1,2,4-trimethyl-5-propan-2-ylbenzene
CID 160990037
1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158669113
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159639769
1-(3,4-dimethylphenyl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43480217
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene?
The IUPAC name of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene (CID 158783071) is 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene.
What is the SMILES notation for 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene?
The canonical SMILES for 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene is C.C.C.C.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene?
The InChIKey is IRIFGVONRPOXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.2C11H16.2C10H14.4CH4/c1-8(2)12-6-9(3)11(5)10(4)7-12;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;;;;/h6-8H,1-5H3;2*5-8H,1-4H3;2*4-8H,1-3H3;4*1H4.
What are the key properties of 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene?
1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene has a molecular weight of 791.39 g/mol, XLogP of 19.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene is sourced from PubChem (CID 158783071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).