1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene

C22H32 — CID 69047717

IUPAC1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C)(C)CC(c2ccccc2)=C1
InChIInChI=1S/C22H32/c1-20(2,3)18-14-17(16-12-10-9-11-13-16)15-22(7,8)19(18)21(4,5)6/h9-14H,15H2,1-8H3
InChIKeyDPPUJLKGDIUTFW-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.89
Rot. Bonds1

About 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene

1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene (PubChem CID 69047717) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene
PubChem CID69047717
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C)(C)CC(c2ccccc2)=C1
InChIInChI=1S/C22H32/c1-20(2,3)18-14-17(16-12-10-9-11-13-16)15-22(7,8)19(18)21(4,5)6/h9-14H,15H2,1-8H3
InChIKeyDPPUJLKGDIUTFW-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene?
The IUPAC name of 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene (CID 69047717) is 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene is CC(C)(C)C1=C(C(C)(C)C)C(C)(C)CC(c2ccccc2)=C1.
What is the InChIKey of 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene?
The InChIKey is DPPUJLKGDIUTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-20(2,3)18-14-17(16-12-10-9-11-13-16)15-22(7,8)19(18)21(4,5)6/h9-14H,15H2,1-8H3.
What are the key properties of 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene?
1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene has a molecular weight of 296.50 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-6,6-dimethyl-4-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 69047717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).