(2-cyano-3-ethoxyprop-2-enyl) acetate

C8H11NO3 — CID 154136736

IUPAC(2-cyano-3-ethoxyprop-2-enyl) acetate
SMILESCCOC=C(C#N)COC(C)=O
InChIInChI=1S/C8H11NO3/c1-3-11-5-8(4-9)6-12-7(2)10/h5H,3,6H2,1-2H3
InChIKeyVAQCKCSLIKYOKA-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.99
Rot. Bonds4

About (2-cyano-3-ethoxyprop-2-enyl) acetate

(2-cyano-3-ethoxyprop-2-enyl) acetate (PubChem CID 154136736) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2-cyano-3-ethoxyprop-2-enyl) acetate.

Molecular Properties

Compound Name(2-cyano-3-ethoxyprop-2-enyl) acetate
PubChem CID154136736
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2-cyano-3-ethoxyprop-2-enyl) acetate
SMILESCCOC=C(C#N)COC(C)=O
InChIInChI=1S/C8H11NO3/c1-3-11-5-8(4-9)6-12-7(2)10/h5H,3,6H2,1-2H3
InChIKeyVAQCKCSLIKYOKA-UHFFFAOYSA-N
XLogP0.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxymethylidene)butanenitrile
CID 54138132
[(E)-2-cyano-3-ethoxyprop-1-enyl] acetate
CID 102248522
(E)-2-cyano-3-ethoxyprop-2-enamide
CID 3034578
bis(acetonitrile);ethyl acetate
CID 87902691
acetonitrile;ethyl acetate
CID 158437642
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
ethyl acetate;pentahydrate
CID 173286699

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-ethoxyprop-2-enyl) acetate?
The IUPAC name of (2-cyano-3-ethoxyprop-2-enyl) acetate (CID 154136736) is (2-cyano-3-ethoxyprop-2-enyl) acetate.
What is the SMILES notation for (2-cyano-3-ethoxyprop-2-enyl) acetate?
The canonical SMILES for (2-cyano-3-ethoxyprop-2-enyl) acetate is CCOC=C(C#N)COC(C)=O.
What is the InChIKey of (2-cyano-3-ethoxyprop-2-enyl) acetate?
The InChIKey is VAQCKCSLIKYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-11-5-8(4-9)6-12-7(2)10/h5H,3,6H2,1-2H3.
What are the key properties of (2-cyano-3-ethoxyprop-2-enyl) acetate?
(2-cyano-3-ethoxyprop-2-enyl) acetate has a molecular weight of 169.18 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-ethoxyprop-2-enyl) acetate is sourced from PubChem (CID 154136736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).