bis(1-tert-butyl-4-chlorobenzene);hydrate

C20H28Cl2O — CID 91871679

IUPACbis(1-tert-butyl-4-chlorobenzene);hydrate
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.O
InChIInChI=1S/2C10H13Cl.H2O/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7H,1-3H3;1H2
InChIKeyBGMZGTYFLIAXMG-UHFFFAOYSA-N
MW355.35 g/mol
LogP6.45
Rot. Bonds

About bis(1-tert-butyl-4-chlorobenzene);hydrate

bis(1-tert-butyl-4-chlorobenzene);hydrate (PubChem CID 91871679) has the molecular formula C20H28Cl2O and a molecular weight of 355.35 g/mol. Its IUPAC name is bis(1-tert-butyl-4-chlorobenzene);hydrate.

Molecular Properties

Compound Namebis(1-tert-butyl-4-chlorobenzene);hydrate
PubChem CID91871679
Molecular FormulaC20H28Cl2O
Molecular Weight355.35 g/mol
Exact Mass354.15
IUPAC Namebis(1-tert-butyl-4-chlorobenzene);hydrate
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.O
InChIInChI=1S/2C10H13Cl.H2O/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7H,1-3H3;1H2
InChIKeyBGMZGTYFLIAXMG-UHFFFAOYSA-N
XLogP6.45
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.35
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-4-chlorobenzene);hydrate?
The IUPAC name of bis(1-tert-butyl-4-chlorobenzene);hydrate (CID 91871679) is bis(1-tert-butyl-4-chlorobenzene);hydrate.
What is the SMILES notation for bis(1-tert-butyl-4-chlorobenzene);hydrate?
The canonical SMILES for bis(1-tert-butyl-4-chlorobenzene);hydrate is CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.O.
What is the InChIKey of bis(1-tert-butyl-4-chlorobenzene);hydrate?
The InChIKey is BGMZGTYFLIAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13Cl.H2O/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7H,1-3H3;1H2.
What are the key properties of bis(1-tert-butyl-4-chlorobenzene);hydrate?
bis(1-tert-butyl-4-chlorobenzene);hydrate has a molecular weight of 355.35 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-4-chlorobenzene);hydrate is sourced from PubChem (CID 91871679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).