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

C15H24O5 — CID 21397299

IUPAC(4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCCCCCCCCC1OC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C15H24O5/c1-3-4-5-6-7-8-9-11-12(17)13-14(20-13)15(19-11)18-10(2)16/h11,13-15H,3-9H2,1-2H3
InChIKeyBLANHKLOWLGAFA-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.36
Rot. Bonds8

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

(4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (PubChem CID 21397299) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.

Molecular Properties

Compound Name(4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
PubChem CID21397299
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCCCCCCCCC1OC(OC(C)=O)C2OC2C1=O
InChIInChI=1S/C15H24O5/c1-3-4-5-6-7-8-9-11-12(17)13-14(20-13)15(19-11)18-10(2)16/h11,13-15H,3-9H2,1-2H3
InChIKeyBLANHKLOWLGAFA-UHFFFAOYSA-N
XLogP2.36
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.36
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-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The IUPAC name of (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (CID 21397299) is (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.
What is the SMILES notation for (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The canonical SMILES for (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is CCCCCCCCC1OC(OC(C)=O)C2OC2C1=O.
What is the InChIKey of (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The InChIKey is BLANHKLOWLGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-4-5-6-7-8-9-11-12(17)13-14(20-13)15(19-11)18-10(2)16/h11,13-15H,3-9H2,1-2H3.
What are the key properties of (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
(4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate has a molecular weight of 284.35 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is sourced from PubChem (CID 21397299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).