3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane

C13H22O2 — CID 23149524

IUPAC3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane
SMILESC=CCC/C(C)=C/COCC1(C)COC1
InChIInChI=1S/C13H22O2/c1-4-5-6-12(2)7-8-14-9-13(3)10-15-11-13/h4,7H,1,5-6,8-11H2,2-3H3/b12-7+
InChIKeyYGNDHRGPDCQDQQ-KPKJPENVSA-N
MW210.32 g/mol
LogP2.95
Rot. Bonds7

About 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane

3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane (PubChem CID 23149524) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane.

Molecular Properties

Compound Name3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane
PubChem CID23149524
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane
SMILESC=CCC/C(C)=C/COCC1(C)COC1
InChIInChI=1S/C13H22O2/c1-4-5-6-12(2)7-8-14-9-13(3)10-15-11-13/h4,7H,1,5-6,8-11H2,2-3H3/b12-7+
InChIKeyYGNDHRGPDCQDQQ-KPKJPENVSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane 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-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane?
The IUPAC name of 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane (CID 23149524) is 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane.
What is the SMILES notation for 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane?
The canonical SMILES for 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane is C=CCC/C(C)=C/COCC1(C)COC1.
What is the InChIKey of 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane?
The InChIKey is YGNDHRGPDCQDQQ-KPKJPENVSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-12(2)7-8-14-9-13(3)10-15-11-13/h4,7H,1,5-6,8-11H2,2-3H3/b12-7+.
What are the key properties of 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane?
3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane has a molecular weight of 210.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(2E)-3-methylhepta-2,6-dienoxy]methyl]oxetane is sourced from PubChem (CID 23149524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).