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

C15H26 — CID 91230432

IUPAC1,3-ditert-butyl-5-methylcyclohexa-1,4-diene
SMILESCC1=CC(C(C)(C)C)C=C(C(C)(C)C)C1
InChIInChI=1S/C15H26/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8,10,12H,9H2,1-7H3
InChIKeyDDMCWDDGLQROQN-UHFFFAOYSA-N
MW206.37 g/mol
LogP4.97
Rot. Bonds

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

1,3-ditert-butyl-5-methylcyclohexa-1,4-diene (PubChem CID 91230432) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methylcyclohexa-1,4-diene
PubChem CID91230432
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name1,3-ditert-butyl-5-methylcyclohexa-1,4-diene
SMILESCC1=CC(C(C)(C)C)C=C(C(C)(C)C)C1
InChIInChI=1S/C15H26/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8,10,12H,9H2,1-7H3
InChIKeyDDMCWDDGLQROQN-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

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-ene;1-tert-butyl-4-methylcyclopenta-1,3-diene;ethane
CID 143856298
1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene
CID 175514522
potassium;4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane;2,3,5-tritert-butylcyclopenta-1,3-diene
CID 154723638
2,4-ditert-butyl-1-methylcyclopenta-1,3-diene
CID 150460331
3,6-ditert-butylcyclohexa-1,4-diene
CID 13283199
1-tert-butyl-4-methylcyclohepta-1,3-diene
CID 90801662
1-tert-butyl-5-chlorocyclohexa-1,3-diene
CID 173042938
bis(4-tert-butyl-2-methylcyclopenta-1,3-dien-1-yl)-methylphosphane
CID 15847611
1,5-ditert-butyl-1,5-dihydropentalene
CID 165044993
(1S,6R)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-ol
CID 6431167
1,5-ditert-butyl-3-(chloromethylidene)cyclohexa-1,4-diene
CID 67941557
2-tert-butyl-5-[2-(3-tert-butyl-4-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-3-methylcyclopenta-1,3-diene
CID 139701003

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene?
The IUPAC name of 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene (CID 91230432) is 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene?
The canonical SMILES for 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene is CC1=CC(C(C)(C)C)C=C(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene?
The InChIKey is DDMCWDDGLQROQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8,10,12H,9H2,1-7H3.
What are the key properties of 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene?
1,3-ditert-butyl-5-methylcyclohexa-1,4-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 1,3-ditert-butyl-5-methylcyclohexa-1,4-diene is sourced from PubChem (CID 91230432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).