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

C14H24O4 — CID 21397290

IUPAC2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCCCCCCCC1OC(OC)C2OC2C1=O
InChIInChI=1S/C14H24O4/c1-3-4-5-6-7-8-9-10-11(15)12-13(18-12)14(16-2)17-10/h10,12-14H,3-9H2,1-2H3
InChIKeyBYIAIFISPQYESO-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.44
Rot. Bonds8

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

2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 21397290) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID21397290
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCCCCCCCCC1OC(OC)C2OC2C1=O
InChIInChI=1S/C14H24O4/c1-3-4-5-6-7-8-9-10-11(15)12-13(18-12)14(16-2)17-10/h10,12-14H,3-9H2,1-2H3
InChIKeyBYIAIFISPQYESO-UHFFFAOYSA-N
XLogP2.44
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.44
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-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 21397290) is 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one is CCCCCCCCC1OC(OC)C2OC2C1=O.
What is the InChIKey of 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is BYIAIFISPQYESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-4-5-6-7-8-9-10-11(15)12-13(18-12)14(16-2)17-10/h10,12-14H,3-9H2,1-2H3.
What are the key properties of 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one?
2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one has a molecular weight of 256.34 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-octyl-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 21397290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).