2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

C24H44O2 — CID 67713769

IUPAC2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESC=COC1(C(C)(C)C)C=CC(C(C)(C)C)=CC1.CC(C)(C)OC(C)(C)C
InChIInChI=1S/C16H26O.C8H18O/c1-8-17-16(15(5,6)7)11-9-13(10-12-16)14(2,3)4;1-7(2,3)9-8(4,5)6/h8-11H,1,12H2,2-7H3;1-6H3
InChIKeyHSHMMOMJDHCHCY-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.46
Rot. Bonds2

About 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (PubChem CID 67713769) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.

Molecular Properties

Compound Name2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
PubChem CID67713769
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESC=COC1(C(C)(C)C)C=CC(C(C)(C)C)=CC1.CC(C)(C)OC(C)(C)C
InChIInChI=1S/C16H26O.C8H18O/c1-8-17-16(15(5,6)7)11-9-13(10-12-16)14(2,3)4;1-7(2,3)9-8(4,5)6/h8-11H,1,12H2,2-7H3;1-6H3
InChIKeyHSHMMOMJDHCHCY-UHFFFAOYSA-N
XLogP7.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The IUPAC name of 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (CID 67713769) is 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.
What is the SMILES notation for 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The canonical SMILES for 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is C=COC1(C(C)(C)C)C=CC(C(C)(C)C)=CC1.CC(C)(C)OC(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The InChIKey is HSHMMOMJDHCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C8H18O/c1-8-17-16(15(5,6)7)11-9-13(10-12-16)14(2,3)4;1-7(2,3)9-8(4,5)6/h8-11H,1,12H2,2-7H3;1-6H3.
What are the key properties of 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane has a molecular weight of 364.61 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-5-ethenoxycyclohexa-1,3-diene;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is sourced from PubChem (CID 67713769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).