1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate

C13H21NO4 — CID 87744177

IUPAC1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CCC)OCC(CC)OC
InChIInChI=1S/C13H21NO4/c1-5-7-12(17-9-11(6-2)16-4)18-13(15)10(3)8-14/h11-12H,3,5-7,9H2,1-2,4H3
InChIKeyBWAWPSDODJUOCW-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.18
Rot. Bonds9

About 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate

1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate (PubChem CID 87744177) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate
PubChem CID87744177
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CCC)OCC(CC)OC
InChIInChI=1S/C13H21NO4/c1-5-7-12(17-9-11(6-2)16-4)18-13(15)10(3)8-14/h11-12H,3,5-7,9H2,1-2,4H3
InChIKeyBWAWPSDODJUOCW-UHFFFAOYSA-N
XLogP2.18
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate (CID 87744177) is 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(CCC)OCC(CC)OC.
What is the InChIKey of 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate?
The InChIKey is BWAWPSDODJUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-7-12(17-9-11(6-2)16-4)18-13(15)10(3)8-14/h11-12H,3,5-7,9H2,1-2,4H3.
What are the key properties of 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate?
1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxybutoxy)butyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87744177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).