(4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate

C13H19NO4 — CID 13115562

IUPAC(4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate
SMILESCCCC1(C#N)C(=O)OC(C)(C)C1(C)OC(C)=O
InChIInChI=1S/C13H19NO4/c1-6-7-13(8-14)10(16)18-11(3,4)12(13,5)17-9(2)15/h6-7H2,1-5H3
InChIKeyOPDJBTVLRYHJQH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.95
Rot. Bonds3

About (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate

(4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate (PubChem CID 13115562) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate.

Molecular Properties

Compound Name(4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate
PubChem CID13115562
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate
SMILESCCCC1(C#N)C(=O)OC(C)(C)C1(C)OC(C)=O
InChIInChI=1S/C13H19NO4/c1-6-7-13(8-14)10(16)18-11(3,4)12(13,5)17-9(2)15/h6-7H2,1-5H3
InChIKeyOPDJBTVLRYHJQH-UHFFFAOYSA-N
XLogP1.95
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate?
The IUPAC name of (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate (CID 13115562) is (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate.
What is the SMILES notation for (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate?
The canonical SMILES for (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate is CCCC1(C#N)C(=O)OC(C)(C)C1(C)OC(C)=O.
What is the InChIKey of (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate?
The InChIKey is OPDJBTVLRYHJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-7-13(8-14)10(16)18-11(3,4)12(13,5)17-9(2)15/h6-7H2,1-5H3.
What are the key properties of (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate?
(4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate has a molecular weight of 253.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,2,3-trimethyl-5-oxo-4-propyloxolan-3-yl) acetate is sourced from PubChem (CID 13115562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).