2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene

C21H38O — CID 123776868

IUPAC2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)OC1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1
InChIInChI=1S/C21H38O/c1-10-21(8,9)22-17-13-11-16(12-14-17)18(20(5,6)7)15-19(2,3)4/h11,13-14,16,18H,10,12,15H2,1-9H3
InChIKeyIJRXOGLMIAJJCL-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.75
Rot. Bonds5

About 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene

2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene (PubChem CID 123776868) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene
PubChem CID123776868
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)OC1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1
InChIInChI=1S/C21H38O/c1-10-21(8,9)22-17-13-11-16(12-14-17)18(20(5,6)7)15-19(2,3)4/h11,13-14,16,18H,10,12,15H2,1-9H3
InChIKeyIJRXOGLMIAJJCL-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene (CID 123776868) is 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene is CCC(C)(C)OC1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1.
What is the InChIKey of 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
The InChIKey is IJRXOGLMIAJJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-10-21(8,9)22-17-13-11-16(12-14-17)18(20(5,6)7)15-19(2,3)4/h11,13-14,16,18H,10,12,15H2,1-9H3.
What are the key properties of 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene has a molecular weight of 306.53 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123776868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).