2,2,4,5,5-pentamethylhexan-3-ylbenzene

C17H28 — CID 123822213

IUPAC2,2,4,5,5-pentamethylhexan-3-ylbenzene
SMILESCC(C(c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H28/c1-13(16(2,3)4)15(17(5,6)7)14-11-9-8-10-12-14/h8-13,15H,1-7H3
InChIKeyVRBVQIMTKSWKLW-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.50
Rot. Bonds2

About 2,2,4,5,5-pentamethylhexan-3-ylbenzene

2,2,4,5,5-pentamethylhexan-3-ylbenzene (PubChem CID 123822213) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 2,2,4,5,5-pentamethylhexan-3-ylbenzene.

Molecular Properties

Compound Name2,2,4,5,5-pentamethylhexan-3-ylbenzene
PubChem CID123822213
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name2,2,4,5,5-pentamethylhexan-3-ylbenzene
SMILESCC(C(c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H28/c1-13(16(2,3)4)15(17(5,6)7)14-11-9-8-10-12-14/h8-13,15H,1-7H3
InChIKeyVRBVQIMTKSWKLW-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4,4-dimethyl-3-phenylpentan-2-ol
CID 91224802
2,2,4-trimethyloctan-3-ylbenzene
CID 151316851
4,6-dihydroxy-2,4,6,8-tetramethyl-3,7-diphenylnonan-5-one
CID 141291359
(2-methyl-3,4-diphenylpentan-2-yl)benzene
CID 173387028
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;methane
CID 158212954
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
benzene;cumene
CID 157215889
propan-2-ylcyclodecapentaene
CID 123508933
cumene
CID 161227923
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937

Frequently Asked Questions

What is the IUPAC name of 2,2,4,5,5-pentamethylhexan-3-ylbenzene?
The IUPAC name of 2,2,4,5,5-pentamethylhexan-3-ylbenzene (CID 123822213) is 2,2,4,5,5-pentamethylhexan-3-ylbenzene.
What is the SMILES notation for 2,2,4,5,5-pentamethylhexan-3-ylbenzene?
The canonical SMILES for 2,2,4,5,5-pentamethylhexan-3-ylbenzene is CC(C(c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,4,5,5-pentamethylhexan-3-ylbenzene?
The InChIKey is VRBVQIMTKSWKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-13(16(2,3)4)15(17(5,6)7)14-11-9-8-10-12-14/h8-13,15H,1-7H3.
What are the key properties of 2,2,4,5,5-pentamethylhexan-3-ylbenzene?
2,2,4,5,5-pentamethylhexan-3-ylbenzene has a molecular weight of 232.41 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,5,5-pentamethylhexan-3-ylbenzene is sourced from PubChem (CID 123822213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).