2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one

C15H26O4 — CID 21397343

IUPAC2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCCCCCCCC1OC(OCC)C2OC2C1=O
InChIInChI=1S/C15H26O4/c1-3-5-6-7-8-9-10-11-12(16)13-14(19-13)15(18-11)17-4-2/h11,13-15H,3-10H2,1-2H3
InChIKeyKSANYIRJYQFYFX-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.83
Rot. Bonds9

About 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one

2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 21397343) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID21397343
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCCCCCCCC1OC(OCC)C2OC2C1=O
InChIInChI=1S/C15H26O4/c1-3-5-6-7-8-9-10-11-12(16)13-14(19-13)15(18-11)17-4-2/h11,13-15H,3-10H2,1-2H3
InChIKeyKSANYIRJYQFYFX-UHFFFAOYSA-N
XLogP2.83
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 21397343) is 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one is CCCCCCCCC1OC(OCC)C2OC2C1=O.
What is the InChIKey of 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is KSANYIRJYQFYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-5-6-7-8-9-10-11-12(16)13-14(19-13)15(18-11)17-4-2/h11,13-15H,3-10H2,1-2H3.
What are the key properties of 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one has a molecular weight of 270.37 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 21397343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).