1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene

C22H38 — CID 19017896

IUPAC1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C22H38/c1-19(2,3)15-22(10,11)18-13-16(20(4,5)6)12-17(14-18)21(7,8)9/h12-14H,15H2,1-11H3
InChIKeyABLZDXMCFYRXFD-UHFFFAOYSA-N
MW302.55 g/mol
LogP7.00
Rot. Bonds2

About 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene

1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 19017896) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID19017896
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C22H38/c1-19(2,3)15-22(10,11)18-13-16(20(4,5)6)12-17(14-18)21(7,8)9/h12-14H,15H2,1-11H3
InChIKeyABLZDXMCFYRXFD-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene (CID 19017896) is 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is ABLZDXMCFYRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-19(2,3)15-22(10,11)18-13-16(20(4,5)6)12-17(14-18)21(7,8)9/h12-14H,15H2,1-11H3.
What are the key properties of 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene?
1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 302.55 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 19017896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).