2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane

C12H18O2 — CID 142950183

IUPAC2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane
SMILESCCC1=C(C2OCCCO2)CCC=C1
InChIInChI=1S/C12H18O2/c1-2-10-6-3-4-7-11(10)12-13-8-5-9-14-12/h3,6,12H,2,4-5,7-9H2,1H3
InChIKeyTXMHIWCEUKYVFX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.81
Rot. Bonds2

About 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane

2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane (PubChem CID 142950183) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane
PubChem CID142950183
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane
SMILESCCC1=C(C2OCCCO2)CCC=C1
InChIInChI=1S/C12H18O2/c1-2-10-6-3-4-7-11(10)12-13-8-5-9-14-12/h3,6,12H,2,4-5,7-9H2,1H3
InChIKeyTXMHIWCEUKYVFX-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane 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-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane?
The IUPAC name of 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane (CID 142950183) is 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane.
What is the SMILES notation for 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane?
The canonical SMILES for 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane is CCC1=C(C2OCCCO2)CCC=C1.
What is the InChIKey of 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane?
The InChIKey is TXMHIWCEUKYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-10-6-3-4-7-11(10)12-13-8-5-9-14-12/h3,6,12H,2,4-5,7-9H2,1H3.
What are the key properties of 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane?
2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane has a molecular weight of 194.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexa-1,3-dien-1-yl)-1,3-dioxane is sourced from PubChem (CID 142950183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).