3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene

C13H24O3 — CID 135039529

IUPAC3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene
SMILESCOC(C)(OC)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H24O3/c1-10-7-11(9-12(2,3)8-10)16-13(4,14-5)15-6/h7,11H,8-9H2,1-6H3
InChIKeyZZFIDFWVZNOBNA-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.10
Rot. Bonds4

About 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene

3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene (PubChem CID 135039529) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene
PubChem CID135039529
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene
SMILESCOC(C)(OC)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H24O3/c1-10-7-11(9-12(2,3)8-10)16-13(4,14-5)15-6/h7,11H,8-9H2,1-6H3
InChIKeyZZFIDFWVZNOBNA-UHFFFAOYSA-N
XLogP3.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene 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 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene?
The IUPAC name of 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene (CID 135039529) is 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene?
The canonical SMILES for 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene is COC(C)(OC)OC1C=C(C)CC(C)(C)C1.
What is the InChIKey of 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene?
The InChIKey is ZZFIDFWVZNOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-10-7-11(9-12(2,3)8-10)16-13(4,14-5)15-6/h7,11H,8-9H2,1-6H3.
What are the key properties of 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene?
3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene has a molecular weight of 228.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethoxyethoxy)-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 135039529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).