(4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate

C11H18O3 — CID 57428889

IUPAC(4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
SMILESCCCC1CC2OC2CC1OC(C)=O
InChIInChI=1S/C11H18O3/c1-3-4-8-5-10-11(14-10)6-9(8)13-7(2)12/h8-11H,3-6H2,1-2H3
InChIKeyKPQIWENWQJREHE-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds3

About (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate

(4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate (PubChem CID 57428889) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate.

Molecular Properties

Compound Name(4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
PubChem CID57428889
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
SMILESCCCC1CC2OC2CC1OC(C)=O
InChIInChI=1S/C11H18O3/c1-3-4-8-5-10-11(14-10)6-9(8)13-7(2)12/h8-11H,3-6H2,1-2H3
InChIKeyKPQIWENWQJREHE-UHFFFAOYSA-N
XLogP1.90
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The IUPAC name of (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate (CID 57428889) is (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate.
What is the SMILES notation for (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The canonical SMILES for (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate is CCCC1CC2OC2CC1OC(C)=O.
What is the InChIKey of (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
The InChIKey is KPQIWENWQJREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-8-5-10-11(14-10)6-9(8)13-7(2)12/h8-11H,3-6H2,1-2H3.
What are the key properties of (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate?
(4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate is sourced from PubChem (CID 57428889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).