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

C13H20O5 — CID 21397295

IUPAC(4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCCCCCCC1OC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C13H20O5/c1-3-4-5-6-7-9-10(15)11-12(18-11)13(17-9)16-8(2)14/h9,11-13H,3-7H2,1-2H3
InChIKeyHPITVZSTBVFLNJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.58
Rot. Bonds6

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

(4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (PubChem CID 21397295) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.

Molecular Properties

Compound Name(4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
PubChem CID21397295
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCCCCCCC1OC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C13H20O5/c1-3-4-5-6-7-9-10(15)11-12(18-11)13(17-9)16-8(2)14/h9,11-13H,3-7H2,1-2H3
InChIKeyHPITVZSTBVFLNJ-UHFFFAOYSA-N
XLogP1.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.58
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-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The IUPAC name of (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (CID 21397295) is (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.
What is the SMILES notation for (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The canonical SMILES for (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is CCCCCCC1OC(OC(C)=O)C2OC2C1=O.
What is the InChIKey of (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The InChIKey is HPITVZSTBVFLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-4-5-6-7-9-10(15)11-12(18-11)13(17-9)16-8(2)14/h9,11-13H,3-7H2,1-2H3.
What are the key properties of (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
(4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate has a molecular weight of 256.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is sourced from PubChem (CID 21397295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).