5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C18H32O3 — CID 102054606

IUPAC5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCCOCC1C2C=CC(O2)C1COCCCCC
InChIInChI=1S/C18H32O3/c1-3-5-7-11-19-13-15-16(14-20-12-8-6-4-2)18-10-9-17(15)21-18/h9-10,15-18H,3-8,11-14H2,1-2H3
InChIKeyMDTSVZLWBBUYDC-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.97
Rot. Bonds12

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

5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 102054606) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID102054606
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCCCOCC1C2C=CC(O2)C1COCCCCC
InChIInChI=1S/C18H32O3/c1-3-5-7-11-19-13-15-16(14-20-12-8-6-4-2)18-10-9-17(15)21-18/h9-10,15-18H,3-8,11-14H2,1-2H3
InChIKeyMDTSVZLWBBUYDC-UHFFFAOYSA-N
XLogP3.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(3-methylbutoxy)-4-[2-(3-methylbutoxy)ethyl]cyclopentene
CID 24744919
[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-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904
5-Ethyl-6-(1-fluoroethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 174163163
[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 12042021
[(1S,2S,3R,4R)-1-methyl-3-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy-tri(propan-2-yl)silane
CID 15174750
5,6-Bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 85404952

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 102054606) is 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene is CCCCCOCC1C2C=CC(O2)C1COCCCCC.
What is the InChIKey of 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is MDTSVZLWBBUYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-5-7-11-19-13-15-16(14-20-12-8-6-4-2)18-10-9-17(15)21-18/h9-10,15-18H,3-8,11-14H2,1-2H3.
What are the key properties of 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 296.45 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(pentoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102054606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).