5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene

C16H19Cl — CID 175021722

IUPAC5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
SMILESCC(C)(C)C1(Cl)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H19Cl/c1-15(2,3)16(17)11-9-14(10-12-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyJAYQRHYHLMDTHZ-UHFFFAOYSA-N
MW246.78 g/mol
LogP5.05
Rot. Bonds1

About 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene

5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene (PubChem CID 175021722) has the molecular formula C16H19Cl and a molecular weight of 246.78 g/mol. Its IUPAC name is 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
PubChem CID175021722
Molecular FormulaC16H19Cl
Molecular Weight246.78 g/mol
Exact Mass246.12
IUPAC Name5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
SMILESCC(C)(C)C1(Cl)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C16H19Cl/c1-15(2,3)16(17)11-9-14(10-12-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyJAYQRHYHLMDTHZ-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.78
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene (CID 175021722) is 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene is CC(C)(C)C1(Cl)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene?
The InChIKey is JAYQRHYHLMDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl/c1-15(2,3)16(17)11-9-14(10-12-16)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene?
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene has a molecular weight of 246.78 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 175021722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).