1,4-ditert-butyl-5-methylcyclohexa-1,3-diene

C15H26 — CID 174004758

IUPAC1,4-ditert-butyl-5-methylcyclohexa-1,3-diene
SMILESCC1CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C15H26/c1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7/h8-9,11H,10H2,1-7H3
InChIKeyLKPZQEINNLFXEQ-UHFFFAOYSA-N
MW206.37 g/mol
LogP4.97
Rot. Bonds

About 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene

1,4-ditert-butyl-5-methylcyclohexa-1,3-diene (PubChem CID 174004758) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,4-ditert-butyl-5-methylcyclohexa-1,3-diene
PubChem CID174004758
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name1,4-ditert-butyl-5-methylcyclohexa-1,3-diene
SMILESCC1CC(C(C)(C)C)=CC=C1C(C)(C)C
InChIInChI=1S/C15H26/c1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7/h8-9,11H,10H2,1-7H3
InChIKeyLKPZQEINNLFXEQ-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.97
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-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene (CID 174004758) is 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene is CC1CC(C(C)(C)C)=CC=C1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene?
The InChIKey is LKPZQEINNLFXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26/c1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7/h8-9,11H,10H2,1-7H3.
What are the key properties of 1,4-ditert-butyl-5-methylcyclohexa-1,3-diene?
1,4-ditert-butyl-5-methylcyclohexa-1,3-diene has a molecular weight of 206.37 g/mol, XLogP of 4.97, 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-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 174004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).