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

C16H28O3 — CID 22618981

IUPAC5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OCC1C2C=CC(O2)C1COC(C)(C)C
InChIInChI=1S/C16H28O3/c1-15(2,3)17-9-11-12(10-18-16(4,5)6)14-8-7-13(11)19-14/h7-8,11-14H,9-10H2,1-6H3
InChIKeySZSZDABOIIYIKM-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.19
Rot. Bonds4

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

5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 22618981) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID22618981
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OCC1C2C=CC(O2)C1COC(C)(C)C
InChIInChI=1S/C16H28O3/c1-15(2,3)17-9-11-12(10-18-16(4,5)6)14-8-7-13(11)19-14/h7-8,11-14H,9-10H2,1-6H3
InChIKeySZSZDABOIIYIKM-UHFFFAOYSA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6,9,10-Tetramethyl-1-oxaspiro(4.5)deca-3,6-diene
CID 116740
[3-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 494715
[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719
[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 10241040
(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11805420
5,6-Dimethoxymethyl-7-oxanorbornene
CID 12161673
5-Methoxymethyl-7-oxa-2-norbornene
CID 22600968
5-[(1-Ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022795
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904
5-[2-(1-Ethylcyclopentyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 141610586
5-Ethyl-6-(1-fluoroethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 174163163
[3-Ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 89307426

Frequently Asked Questions

What is the IUPAC name of 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 22618981) is 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)(C)OCC1C2C=CC(O2)C1COC(C)(C)C.
What is the InChIKey of 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is SZSZDABOIIYIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-15(2,3)17-9-11-12(10-18-16(4,5)6)14-8-7-13(11)19-14/h7-8,11-14H,9-10H2,1-6H3.
What are the key properties of 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 268.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(2-methylpropan-2-yl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22618981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).