1,3-ditert-butyl-2,5-dimethylbenzene;ethane

C18H32 — CID 158807348

IUPAC1,3-ditert-butyl-2,5-dimethylbenzene;ethane
SMILESCC.Cc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C16H26.C2H6/c1-11-9-13(15(3,4)5)12(2)14(10-11)16(6,7)8;1-2/h9-10H,1-8H3;1-2H3
InChIKeyIUFZCPGYTBJTQO-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.92
Rot. Bonds

About 1,3-ditert-butyl-2,5-dimethylbenzene;ethane

1,3-ditert-butyl-2,5-dimethylbenzene;ethane (PubChem CID 158807348) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1,3-ditert-butyl-2,5-dimethylbenzene;ethane.

Molecular Properties

Compound Name1,3-ditert-butyl-2,5-dimethylbenzene;ethane
PubChem CID158807348
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1,3-ditert-butyl-2,5-dimethylbenzene;ethane
SMILESCC.Cc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C16H26.C2H6/c1-11-9-13(15(3,4)5)12(2)14(10-11)16(6,7)8;1-2/h9-10H,1-8H3;1-2H3
InChIKeyIUFZCPGYTBJTQO-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
1-tert-butyl-3-(3-tert-butyl-2-iodo-5-methylphenyl)sulfanyl-2-iodo-5-methylbenzene
CID 118680327
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
lithium 2-tert-butyl-4,6-dimethylphenolate
CID 23711471
1-(3,5-ditert-butyl-4-methylphenyl)ethanone
CID 71103075

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2,5-dimethylbenzene;ethane?
The IUPAC name of 1,3-ditert-butyl-2,5-dimethylbenzene;ethane (CID 158807348) is 1,3-ditert-butyl-2,5-dimethylbenzene;ethane.
What is the SMILES notation for 1,3-ditert-butyl-2,5-dimethylbenzene;ethane?
The canonical SMILES for 1,3-ditert-butyl-2,5-dimethylbenzene;ethane is CC.Cc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-2,5-dimethylbenzene;ethane?
The InChIKey is IUFZCPGYTBJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C2H6/c1-11-9-13(15(3,4)5)12(2)14(10-11)16(6,7)8;1-2/h9-10H,1-8H3;1-2H3.
What are the key properties of 1,3-ditert-butyl-2,5-dimethylbenzene;ethane?
1,3-ditert-butyl-2,5-dimethylbenzene;ethane has a molecular weight of 248.45 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2,5-dimethylbenzene;ethane is sourced from PubChem (CID 158807348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).