(5-propanoyloxolan-2-yl) acetate

C9H14O4 — CID 11084564

IUPAC(5-propanoyloxolan-2-yl) acetate
SMILESCCC(=O)C1CCC(OC(C)=O)O1
InChIInChI=1S/C9H14O4/c1-3-7(11)8-4-5-9(13-8)12-6(2)10/h8-9H,3-5H2,1-2H3
InChIKeyKAEAXKLHVWWGTP-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.03
Rot. Bonds3

About (5-propanoyloxolan-2-yl) acetate

(5-propanoyloxolan-2-yl) acetate (PubChem CID 11084564) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (5-propanoyloxolan-2-yl) acetate.

Molecular Properties

Compound Name(5-propanoyloxolan-2-yl) acetate
PubChem CID11084564
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(5-propanoyloxolan-2-yl) acetate
SMILESCCC(=O)C1CCC(OC(C)=O)O1
InChIInChI=1S/C9H14O4/c1-3-7(11)8-4-5-9(13-8)12-6(2)10/h8-9H,3-5H2,1-2H3
InChIKeyKAEAXKLHVWWGTP-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-propanoyloxolan-2-yl) acetate?
The IUPAC name of (5-propanoyloxolan-2-yl) acetate (CID 11084564) is (5-propanoyloxolan-2-yl) acetate.
What is the SMILES notation for (5-propanoyloxolan-2-yl) acetate?
The canonical SMILES for (5-propanoyloxolan-2-yl) acetate is CCC(=O)C1CCC(OC(C)=O)O1.
What is the InChIKey of (5-propanoyloxolan-2-yl) acetate?
The InChIKey is KAEAXKLHVWWGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-7(11)8-4-5-9(13-8)12-6(2)10/h8-9H,3-5H2,1-2H3.
What are the key properties of (5-propanoyloxolan-2-yl) acetate?
(5-propanoyloxolan-2-yl) acetate has a molecular weight of 186.21 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propanoyloxolan-2-yl) acetate is sourced from PubChem (CID 11084564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).