1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate

C12H19NO4 — CID 87743930

IUPAC1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CC)OCC(C)OCC
InChIInChI=1S/C12H19NO4/c1-5-11(16-8-10(4)15-6-2)17-12(14)9(3)7-13/h10-11H,3,5-6,8H2,1-2,4H3
InChIKeyJZDSMBNKGHRDFO-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.79
Rot. Bonds8

About 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate

1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate (PubChem CID 87743930) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate
PubChem CID87743930
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CC)OCC(C)OCC
InChIInChI=1S/C12H19NO4/c1-5-11(16-8-10(4)15-6-2)17-12(14)9(3)7-13/h10-11H,3,5-6,8H2,1-2,4H3
InChIKeyJZDSMBNKGHRDFO-UHFFFAOYSA-N
XLogP1.79
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.79
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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Related Compounds

CID 25063306
CID 25063306
CID 171788
CID 171788
CID 19079937
CID 19079937
CID 21561767
CID 21561767
CID 21807650
CID 21807650
CID 21902270
CID 21902270
CID 21915920
CID 21915920
CID 21915921
CID 21915921
CID 21924288
CID 21924288
CID 21924290
CID 21924290
CID 22016094
CID 22016094
CID 22016095
CID 22016095

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate (CID 87743930) is 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(CC)OCC(C)OCC.
What is the InChIKey of 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate?
The InChIKey is JZDSMBNKGHRDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-11(16-8-10(4)15-6-2)17-12(14)9(3)7-13/h10-11H,3,5-6,8H2,1-2,4H3.
What are the key properties of 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate?
1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxypropoxy)propyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87743930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).