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

C15H26O3 — CID 70171305

IUPAC5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(OC(C)(C)C)C1CC2C=CC1O2
InChIInChI=1S/C15H26O3/c1-14(2,3)17-13(18-15(4,5)6)11-9-10-7-8-12(11)16-10/h7-8,10-13H,9H2,1-6H3
InChIKeyYEGSEMUWJSPFHQ-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.29
Rot. Bonds3

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

5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70171305) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70171305
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(OC(C)(C)C)C1CC2C=CC1O2
InChIInChI=1S/C15H26O3/c1-14(2,3)17-13(18-15(4,5)6)11-9-10-7-8-12(11)16-10/h7-8,10-13H,9H2,1-6H3
InChIKeyYEGSEMUWJSPFHQ-UHFFFAOYSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 70171305) is 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(OC(C)(C)C)C1CC2C=CC1O2.
What is the InChIKey of 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is YEGSEMUWJSPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(2,3)17-13(18-15(4,5)6)11-9-10-7-8-12(11)16-10/h7-8,10-13H,9H2,1-6H3.
What are the key properties of 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 254.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70171305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).