2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene

C12H20O2 — CID 142123458

IUPAC2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC(OCC)=C(OC)CC1
InChIInChI=1S/C12H20O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h9H,4-8H2,1-3H3
InChIKeyNGJQMNIQCOGWFW-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.40
Rot. Bonds5

About 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene

2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene (PubChem CID 142123458) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene
PubChem CID142123458
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene
SMILESCCCC1=CC(OCC)=C(OC)CC1
InChIInChI=1S/C12H20O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h9H,4-8H2,1-3H3
InChIKeyNGJQMNIQCOGWFW-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene 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 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene?
The IUPAC name of 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene (CID 142123458) is 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene is CCCC1=CC(OCC)=C(OC)CC1.
What is the InChIKey of 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene?
The InChIKey is NGJQMNIQCOGWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene?
2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene has a molecular weight of 196.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-methoxy-4-propylcyclohexa-1,3-diene is sourced from PubChem (CID 142123458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).