1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane

C17H28O2 — CID 59720721

IUPAC1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC12CC(CC3CCC4OC4(CC)C3)CCC1O2
InChIInChI=1S/C17H28O2/c1-3-16-10-12(5-7-14(16)18-16)9-13-6-8-15-17(4-2,11-13)19-15/h12-15H,3-11H2,1-2H3
InChIKeyNHOOJFYAEFUWTG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.07
Rot. Bonds4

About 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane

1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59720721) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID59720721
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC12CC(CC3CCC4OC4(CC)C3)CCC1O2
InChIInChI=1S/C17H28O2/c1-3-16-10-12(5-7-14(16)18-16)9-13-6-8-15-17(4-2,11-13)19-15/h12-15H,3-11H2,1-2H3
InChIKeyNHOOJFYAEFUWTG-UHFFFAOYSA-N
XLogP4.07
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane (CID 59720721) is 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane is CCC12CC(CC3CCC4OC4(CC)C3)CCC1O2.
What is the InChIKey of 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NHOOJFYAEFUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-16-10-12(5-7-14(16)18-16)9-13-6-8-15-17(4-2,11-13)19-15/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 264.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59720721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).