(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate

C14H17NO6 — CID 134835456

IUPAC(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)c1ccccn1
InChIInChI=1S/C14H17NO6/c1-9(16)19-8-13(20-10(2)17)14(21-11(3)18)12-6-4-5-7-15-12/h4-7,13-14H,8H2,1-3H3
InChIKeyQQQWHNDPMNISHW-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.18
Rot. Bonds6

About (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate

(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate (PubChem CID 134835456) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate.

Molecular Properties

Compound Name(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
PubChem CID134835456
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)c1ccccn1
InChIInChI=1S/C14H17NO6/c1-9(16)19-8-13(20-10(2)17)14(21-11(3)18)12-6-4-5-7-15-12/h4-7,13-14H,8H2,1-3H3
InChIKeyQQQWHNDPMNISHW-UHFFFAOYSA-N
XLogP1.18
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate?
The IUPAC name of (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate (CID 134835456) is (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate.
What is the SMILES notation for (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate?
The canonical SMILES for (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)c1ccccn1.
What is the InChIKey of (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate?
The InChIKey is QQQWHNDPMNISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(16)19-8-13(20-10(2)17)14(21-11(3)18)12-6-4-5-7-15-12/h4-7,13-14H,8H2,1-3H3.
What are the key properties of (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate?
(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate has a molecular weight of 295.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate is sourced from PubChem (CID 134835456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).