1,4-ditert-butyl-2-chlorobenzene;methane

C16H29Cl — CID 161178339

IUPAC1,4-ditert-butyl-2-chlorobenzene;methane
SMILESC.C.CC(C)(C)c1ccc(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H21Cl.2CH4/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;;/h7-9H,1-6H3;2*1H4
InChIKeyUSCOPQZRGSTOHJ-UHFFFAOYSA-N
MW256.86 g/mol
LogP6.21
Rot. Bonds

About 1,4-ditert-butyl-2-chlorobenzene;methane

1,4-ditert-butyl-2-chlorobenzene;methane (PubChem CID 161178339) has the molecular formula C16H29Cl and a molecular weight of 256.86 g/mol. Its IUPAC name is 1,4-ditert-butyl-2-chlorobenzene;methane.

Molecular Properties

Compound Name1,4-ditert-butyl-2-chlorobenzene;methane
PubChem CID161178339
Molecular FormulaC16H29Cl
Molecular Weight256.86 g/mol
Exact Mass256.20
IUPAC Name1,4-ditert-butyl-2-chlorobenzene;methane
SMILESC.C.CC(C)(C)c1ccc(C(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H21Cl.2CH4/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;;/h7-9H,1-6H3;2*1H4
InChIKeyUSCOPQZRGSTOHJ-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.86
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2-chlorobenzene;methane?
The IUPAC name of 1,4-ditert-butyl-2-chlorobenzene;methane (CID 161178339) is 1,4-ditert-butyl-2-chlorobenzene;methane.
What is the SMILES notation for 1,4-ditert-butyl-2-chlorobenzene;methane?
The canonical SMILES for 1,4-ditert-butyl-2-chlorobenzene;methane is C.C.CC(C)(C)c1ccc(C(C)(C)C)c(Cl)c1.
What is the InChIKey of 1,4-ditert-butyl-2-chlorobenzene;methane?
The InChIKey is USCOPQZRGSTOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl.2CH4/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;;/h7-9H,1-6H3;2*1H4.
What are the key properties of 1,4-ditert-butyl-2-chlorobenzene;methane?
1,4-ditert-butyl-2-chlorobenzene;methane has a molecular weight of 256.86 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2-chlorobenzene;methane is sourced from PubChem (CID 161178339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).