ethyl cyclohepta-1,3,5-triene-1-carboxylate

C10H12O2 — CID 14897398

IUPACethyl cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=CC=CC1
InChIInChI=1S/C10H12O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h3-7H,2,8H2,1H3
InChIKeyJHNJOJBFADEHLK-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

About ethyl cyclohepta-1,3,5-triene-1-carboxylate

ethyl cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 14897398) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is ethyl cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID14897398
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Nameethyl cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=CC=CC1
InChIInChI=1S/C10H12O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h3-7H,2,8H2,1H3
InChIKeyJHNJOJBFADEHLK-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl cyclohepta-1,3,5-triene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of ethyl cyclohepta-1,3,5-triene-1-carboxylate (CID 14897398) is ethyl cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for ethyl cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for ethyl cyclohepta-1,3,5-triene-1-carboxylate is CCOC(=O)C1=CC=CC=CC1.
What is the InChIKey of ethyl cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is JHNJOJBFADEHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-12-10(11)9-7-5-3-4-6-8-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl cyclohepta-1,3,5-triene-1-carboxylate?
ethyl cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 14897398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).