7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene

C14H22O — CID 123996559

IUPAC7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene
SMILESCCCC(C)COC1(C)C=CC=CC=C1
InChIInChI=1S/C14H22O/c1-4-9-13(2)12-15-14(3)10-7-5-6-8-11-14/h5-8,10-11,13H,4,9,12H2,1-3H3
InChIKeyQKBLGRYLEUCQJG-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.88
Rot. Bonds5

About 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene

7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene (PubChem CID 123996559) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene
PubChem CID123996559
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene
SMILESCCCC(C)COC1(C)C=CC=CC=C1
InChIInChI=1S/C14H22O/c1-4-9-13(2)12-15-14(3)10-7-5-6-8-11-14/h5-8,10-11,13H,4,9,12H2,1-3H3
InChIKeyQKBLGRYLEUCQJG-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene (CID 123996559) is 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene is CCCC(C)COC1(C)C=CC=CC=C1.
What is the InChIKey of 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene?
The InChIKey is QKBLGRYLEUCQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-9-13(2)12-15-14(3)10-7-5-6-8-11-14/h5-8,10-11,13H,4,9,12H2,1-3H3.
What are the key properties of 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene?
7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene has a molecular weight of 206.33 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(2-methylpentoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123996559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).