(4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate

C17H28O5 — CID 21397323

IUPAC(4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCCCCCCCCCCC1OC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C17H28O5/c1-3-4-5-6-7-8-9-10-11-13-14(19)15-16(22-15)17(21-13)20-12(2)18/h13,15-17H,3-11H2,1-2H3
InChIKeyYLHVJOCZQOYFOZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.14
Rot. Bonds10

About (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate

(4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (PubChem CID 21397323) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.

Molecular Properties

Compound Name(4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
PubChem CID21397323
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCCCCCCCCCCC1OC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C17H28O5/c1-3-4-5-6-7-8-9-10-11-13-14(19)15-16(22-15)17(21-13)20-12(2)18/h13,15-17H,3-11H2,1-2H3
InChIKeyYLHVJOCZQOYFOZ-UHFFFAOYSA-N
XLogP3.14
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The IUPAC name of (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (CID 21397323) is (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.
What is the SMILES notation for (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The canonical SMILES for (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is CCCCCCCCCCC1OC(OC(C)=O)C2OC2C1=O.
What is the InChIKey of (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The InChIKey is YLHVJOCZQOYFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-4-5-6-7-8-9-10-11-13-14(19)15-16(22-15)17(21-13)20-12(2)18/h13,15-17H,3-11H2,1-2H3.
What are the key properties of (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
(4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate has a molecular weight of 312.41 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is sourced from PubChem (CID 21397323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).