2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene

C16H28O2 — CID 130215312

IUPAC2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene
SMILESCCOCC(COCC)CC1=CC(C)C(C)C=C1
InChIInChI=1S/C16H28O2/c1-5-17-11-16(12-18-6-2)10-15-8-7-13(3)14(4)9-15/h7-9,13-14,16H,5-6,10-12H2,1-4H3
InChIKeyJYCTUTATMIYSOA-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.83
Rot. Bonds8

About 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene

2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 130215312) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene
PubChem CID130215312
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene
SMILESCCOCC(COCC)CC1=CC(C)C(C)C=C1
InChIInChI=1S/C16H28O2/c1-5-17-11-16(12-18-6-2)10-15-8-7-13(3)14(4)9-15/h7-9,13-14,16H,5-6,10-12H2,1-4H3
InChIKeyJYCTUTATMIYSOA-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-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-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene (CID 130215312) is 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene is CCOCC(COCC)CC1=CC(C)C(C)C=C1.
What is the InChIKey of 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is JYCTUTATMIYSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-17-11-16(12-18-6-2)10-15-8-7-13(3)14(4)9-15/h7-9,13-14,16H,5-6,10-12H2,1-4H3.
What are the key properties of 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene?
2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 252.40 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-2-(ethoxymethyl)propyl]-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 130215312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).