1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene

C15H26O3 — CID 70171306

IUPAC1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC1C2C=CC(C)(O2)C1OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-13(2,3)17-11-10-8-9-15(7,16-10)12(11)18-14(4,5)6/h8-12H,1-7H3
InChIKeyCWQKHMOHWRNOJJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.08
Rot. Bonds2

About 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene

1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70171306) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70171306
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC1C2C=CC(C)(O2)C1OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-13(2,3)17-11-10-8-9-15(7,16-10)12(11)18-14(4,5)6/h8-12H,1-7H3
InChIKeyCWQKHMOHWRNOJJ-UHFFFAOYSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene 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 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene (CID 70171306) is 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)(C)OC1C2C=CC(C)(O2)C1OC(C)(C)C.
What is the InChIKey of 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is CWQKHMOHWRNOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,3)17-11-10-8-9-15(7,16-10)12(11)18-14(4,5)6/h8-12H,1-7H3.
What are the key properties of 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 254.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,6-bis[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).