7-ethoxycyclohepta-1,3,5-triene

C9H12O — CID 12518373

IUPAC7-ethoxycyclohepta-1,3,5-triene
SMILESCCOC1C=CC=CC=C1
InChIInChI=1S/C9H12O/c1-2-10-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3
InChIKeyICZNRXVFUBVAPE-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.07
Rot. Bonds2

About 7-ethoxycyclohepta-1,3,5-triene

7-ethoxycyclohepta-1,3,5-triene (PubChem CID 12518373) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 7-ethoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-ethoxycyclohepta-1,3,5-triene
PubChem CID12518373
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name7-ethoxycyclohepta-1,3,5-triene
SMILESCCOC1C=CC=CC=C1
InChIInChI=1S/C9H12O/c1-2-10-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3
InChIKeyICZNRXVFUBVAPE-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxycyclohepta-1,3,5-triene?
The IUPAC name of 7-ethoxycyclohepta-1,3,5-triene (CID 12518373) is 7-ethoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 7-ethoxycyclohepta-1,3,5-triene?
The canonical SMILES for 7-ethoxycyclohepta-1,3,5-triene is CCOC1C=CC=CC=C1.
What is the InChIKey of 7-ethoxycyclohepta-1,3,5-triene?
The InChIKey is ICZNRXVFUBVAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-10-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3.
What are the key properties of 7-ethoxycyclohepta-1,3,5-triene?
7-ethoxycyclohepta-1,3,5-triene has a molecular weight of 136.19 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 12518373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).