tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane

C11H19P — CID 44549312

IUPACtert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane
SMILESCP(C1C=CCC=C1)C(C)(C)C
InChIInChI=1S/C11H19P/c1-11(2,3)12(4)10-8-6-5-7-9-10/h6-10H,5H2,1-4H3
InChIKeyUPFQIOBYUCXNNU-UHFFFAOYSA-N
MW182.25 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane

tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane (PubChem CID 44549312) has the molecular formula C11H19P and a molecular weight of 182.25 g/mol. Its IUPAC name is tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane.

Molecular Properties

Compound Nametert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane
PubChem CID44549312
Molecular FormulaC11H19P
Molecular Weight182.25 g/mol
Exact Mass182.12
IUPAC Nametert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane
SMILESCP(C1C=CCC=C1)C(C)(C)C
InChIInChI=1S/C11H19P/c1-11(2,3)12(4)10-8-6-5-7-9-10/h6-10H,5H2,1-4H3
InChIKeyUPFQIOBYUCXNNU-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane?
The IUPAC name of tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane (CID 44549312) is tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane.
What is the SMILES notation for tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane?
The canonical SMILES for tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane is CP(C1C=CCC=C1)C(C)(C)C.
What is the InChIKey of tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane?
The InChIKey is UPFQIOBYUCXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19P/c1-11(2,3)12(4)10-8-6-5-7-9-10/h6-10H,5H2,1-4H3.
What are the key properties of tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane?
tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane has a molecular weight of 182.25 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-cyclohexa-2,5-dien-1-yl-methylphosphane is sourced from PubChem (CID 44549312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).