3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane

C17H32O2 — CID 22222995

IUPAC3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCCOCC1CCC2OC2C1
InChIInChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-12-18-14-15-10-11-16-17(13-15)19-16/h15-17H,2-14H2,1H3
InChIKeyBIXPTULPJFDWIS-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.71
Rot. Bonds11

About 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane

3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 22222995) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID22222995
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCCOCC1CCC2OC2C1
InChIInChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-12-18-14-15-10-11-16-17(13-15)19-16/h15-17H,2-14H2,1H3
InChIKeyBIXPTULPJFDWIS-UHFFFAOYSA-N
XLogP4.71
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 22222995) is 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCCCCCCCCOCC1CCC2OC2C1.
What is the InChIKey of 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BIXPTULPJFDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-12-18-14-15-10-11-16-17(13-15)19-16/h15-17H,2-14H2,1H3.
What are the key properties of 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane?
3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 268.44 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(decoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 22222995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).