3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene

C12H18O2 — CID 144669716

IUPAC3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene
SMILESCCOC1=CC(CC)=CCC=C1OC
InChIInChI=1S/C12H18O2/c1-4-10-7-6-8-11(13-3)12(9-10)14-5-2/h7-9H,4-6H2,1-3H3
InChIKeyPWGOXJAVHGFLHV-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.18
Rot. Bonds4

About 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene

3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene (PubChem CID 144669716) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene
PubChem CID144669716
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene
SMILESCCOC1=CC(CC)=CCC=C1OC
InChIInChI=1S/C12H18O2/c1-4-10-7-6-8-11(13-3)12(9-10)14-5-2/h7-9H,4-6H2,1-3H3
InChIKeyPWGOXJAVHGFLHV-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene?
The IUPAC name of 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene (CID 144669716) is 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene?
The canonical SMILES for 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene is CCOC1=CC(CC)=CCC=C1OC.
What is the InChIKey of 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene?
The InChIKey is PWGOXJAVHGFLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-10-7-6-8-11(13-3)12(9-10)14-5-2/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene?
3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene has a molecular weight of 194.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-ethyl-2-methoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 144669716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).