2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene

C22H38O — CID 123942496

IUPAC2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(C)OC1=CCC=C(C(CC(C)(C)C)C(C)(C)C)C=C1
InChIInChI=1S/C22H38O/c1-10-22(8,9)23-18-13-11-12-17(14-15-18)19(21(5,6)7)16-20(2,3)4/h12-15,19H,10-11,16H2,1-9H3
InChIKeyBONDKKRXEYLUKO-UHFFFAOYSA-N
MW318.55 g/mol
LogP7.06
Rot. Bonds5

About 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene

2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene (PubChem CID 123942496) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene
PubChem CID123942496
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene
SMILESCCC(C)(C)OC1=CCC=C(C(CC(C)(C)C)C(C)(C)C)C=C1
InChIInChI=1S/C22H38O/c1-10-22(8,9)23-18-13-11-12-17(14-15-18)19(21(5,6)7)16-20(2,3)4/h12-15,19H,10-11,16H2,1-9H3
InChIKeyBONDKKRXEYLUKO-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.06
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)cyclohepta-1,3,5-triene?
The IUPAC name of 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene (CID 123942496) is 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene is CCC(C)(C)OC1=CCC=C(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)cyclohepta-1,3,5-triene?
The InChIKey is BONDKKRXEYLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-10-22(8,9)23-18-13-11-12-17(14-15-18)19(21(5,6)7)16-20(2,3)4/h12-15,19H,10-11,16H2,1-9H3.
What are the key properties of 2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene?
2-(2-methylbutan-2-yloxy)-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,3,5-triene has a molecular weight of 318.55 g/mol, XLogP of 7.06, 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)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123942496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).