3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile

C14H17NO4 — CID 89180525

IUPAC3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile
SMILESN#CCCC1CCC2OC(/C=C/C=O)C3OCC23O1
InChIInChI=1S/C14H17NO4/c15-7-1-3-10-5-6-12-14(19-10)9-17-13(14)11(18-12)4-2-8-16/h2,4,8,10-13H,1,3,5-6,9H2/b4-2+
InChIKeyGLPJFPISSRENOC-DUXPYHPUSA-N
MW263.29 g/mol
LogP1.13
Rot. Bonds4

About 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile

3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile (PubChem CID 89180525) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile
PubChem CID89180525
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile
SMILESN#CCCC1CCC2OC(/C=C/C=O)C3OCC23O1
InChIInChI=1S/C14H17NO4/c15-7-1-3-10-5-6-12-14(19-10)9-17-13(14)11(18-12)4-2-8-16/h2,4,8,10-13H,1,3,5-6,9H2/b4-2+
InChIKeyGLPJFPISSRENOC-DUXPYHPUSA-N
XLogP1.13
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile?
The IUPAC name of 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile (CID 89180525) is 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile.
What is the SMILES notation for 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile?
The canonical SMILES for 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile is N#CCCC1CCC2OC(/C=C/C=O)C3OCC23O1.
What is the InChIKey of 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile?
The InChIKey is GLPJFPISSRENOC-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H17NO4/c15-7-1-3-10-5-6-12-14(19-10)9-17-13(14)11(18-12)4-2-8-16/h2,4,8,10-13H,1,3,5-6,9H2/b4-2+.
What are the key properties of 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile?
3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile has a molecular weight of 263.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-3-oxoprop-1-enyl]-3,6,11-trioxatricyclo[5.4.0.01,4]undecan-10-yl]propanenitrile is sourced from PubChem (CID 89180525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).