3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene

C16H18O — CID 91153743

IUPAC3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene
SMILESC1=CCC=CC(CCOC2=CC=CCC=C2)=C1
InChIInChI=1S/C16H18O/c1-2-6-10-15(9-5-1)13-14-17-16-11-7-3-4-8-12-16/h1,3,5-12H,2,4,13-14H2
InChIKeyZZLXIMIRCJUYJF-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.24
Rot. Bonds4

About 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene

3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene (PubChem CID 91153743) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene
PubChem CID91153743
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene
SMILESC1=CCC=CC(CCOC2=CC=CCC=C2)=C1
InChIInChI=1S/C16H18O/c1-2-6-10-15(9-5-1)13-14-17-16-11-7-3-4-8-12-16/h1,3,5-12H,2,4,13-14H2
InChIKeyZZLXIMIRCJUYJF-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene (CID 91153743) is 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene is C1=CCC=CC(CCOC2=CC=CCC=C2)=C1.
What is the InChIKey of 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene?
The InChIKey is ZZLXIMIRCJUYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-2-6-10-15(9-5-1)13-14-17-16-11-7-3-4-8-12-16/h1,3,5-12H,2,4,13-14H2.
What are the key properties of 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene?
3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene has a molecular weight of 226.32 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohepta-1,3,6-trien-1-ylethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 91153743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).