1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene

C20H30 — CID 57097428

IUPAC1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C2C=CC=CC2)CC=C1
InChIInChI=1S/C20H30/c1-19(2,3)17-14-10-13-16(18(17)20(4,5)6)15-11-8-7-9-12-15/h7-11,14-16H,12-13H2,1-6H3
InChIKeyNEDIOQFHKYDLTD-UHFFFAOYSA-N
MW270.46 g/mol
LogP6.08
Rot. Bonds1

About 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene

1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene (PubChem CID 57097428) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene
PubChem CID57097428
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C2C=CC=CC2)CC=C1
InChIInChI=1S/C20H30/c1-19(2,3)17-14-10-13-16(18(17)20(4,5)6)15-11-8-7-9-12-15/h7-11,14-16H,12-13H2,1-6H3
InChIKeyNEDIOQFHKYDLTD-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 56.08
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-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene?
The IUPAC name of 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene (CID 57097428) is 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene is CC(C)(C)C1=C(C(C)(C)C)C(C2C=CC=CC2)CC=C1.
What is the InChIKey of 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene?
The InChIKey is NEDIOQFHKYDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30/c1-19(2,3)17-14-10-13-16(18(17)20(4,5)6)15-11-8-7-9-12-15/h7-11,14-16H,12-13H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene?
1,2-ditert-butyl-6-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene has a molecular weight of 270.46 g/mol, XLogP of 6.08, 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-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-diene is sourced from PubChem (CID 57097428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).