acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene

C18H30 — CID 167475137

IUPACacetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene
SMILESC#C.CCCC.CCc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C12H18.C4H10.C2H2/c1-6-12-10(4)8(2)7-9(3)11(12)5;1-3-4-2;1-2/h7H,6H2,1-5H3;3-4H2,1-2H3;1-2H
InChIKeySQYVHYKREITBBM-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.54
Rot. Bonds2

About acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene

acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene (PubChem CID 167475137) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Nameacetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene
PubChem CID167475137
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Nameacetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene
SMILESC#C.CCCC.CCc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C12H18.C4H10.C2H2/c1-6-12-10(4)8(2)7-9(3)11(12)5;1-3-4-2;1-2/h7H,6H2,1-5H3;3-4H2,1-2H3;1-2H
InChIKeySQYVHYKREITBBM-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butane;2,4-diethyl-1,3,5-trimethylbenzene;ethane;methane;2-methylpropane;propane
CID 143347654
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
1,2,3,4,5-pentamethyl-6-[(2,3,5,6-tetramethylphenyl)methyl]benzene
CID 23533123
2-[(2,6-diethyl-3,4-dimethylphenyl)disulfanyl]-1,3-diethyl-4,5-dimethylbenzene
CID 57310656
1-bromo-2-ethyl-3,4-dimethylbenzene
CID 141218396
ethane;1,2,3,4,5-pentamethyl-6-[(2,3,5,6-tetramethylphenyl)methyl]benzene
CID 91299568
3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
CID 53403936
3-(2,2-dimethylpropyl)-1,2,4,5-tetramethylbenzene
CID 590260
CID 59898287
CID 59898287
2-ethyl-1-methoxy-3,4,5-trimethylbenzene
CID 118500678
1-fluoro-2,4,5-trimethyl-3-propylbenzene
CID 146341300
tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene
CID 160655385

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene?
The IUPAC name of acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene (CID 167475137) is acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene?
The canonical SMILES for acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene is C#C.CCCC.CCc1c(C)c(C)cc(C)c1C.
What is the InChIKey of acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene?
The InChIKey is SQYVHYKREITBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C4H10.C2H2/c1-6-12-10(4)8(2)7-9(3)11(12)5;1-3-4-2;1-2/h7H,6H2,1-5H3;3-4H2,1-2H3;1-2H.
What are the key properties of acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene?
acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene has a molecular weight of 246.44 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butane;3-ethyl-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 167475137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).