[(E)-2-cyano-3-ethoxyprop-1-enyl] acetate

C8H11NO3 — CID 102248522

IUPAC[(E)-2-cyano-3-ethoxyprop-1-enyl] acetate
SMILESCCOC/C(C#N)=C/OC(C)=O
InChIInChI=1S/C8H11NO3/c1-3-11-5-8(4-9)6-12-7(2)10/h6H,3,5H2,1-2H3/b8-6+
InChIKeyXTYHLMPMYGVQES-SOFGYWHQSA-N
MW169.18 g/mol
LogP0.99
Rot. Bonds4

About [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate

[(E)-2-cyano-3-ethoxyprop-1-enyl] acetate (PubChem CID 102248522) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-cyano-3-ethoxyprop-1-enyl] acetate
PubChem CID102248522
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name[(E)-2-cyano-3-ethoxyprop-1-enyl] acetate
SMILESCCOC/C(C#N)=C/OC(C)=O
InChIInChI=1S/C8H11NO3/c1-3-11-5-8(4-9)6-12-7(2)10/h6H,3,5H2,1-2H3/b8-6+
InChIKeyXTYHLMPMYGVQES-SOFGYWHQSA-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-cyano-3-ethoxyprop-2-enyl) acetate
CID 154136736
(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
CID 101412335
acetyl 2-ethoxyacetate
CID 57009984
[(E)-2-diethoxyphosphoryloxyprop-1-enyl] acetate
CID 23269188
magnesium;1-ethoxypropan-2-one;hydride
CID 173062640
ethoxyethane;ethyl acetate;hydrate
CID 86649789
2-(acetyloxymethylidene)pentanoic acid
CID 175032369
N,N-bis(cyanomethyl)-2-ethoxyacetamide
CID 4187434
2-(ethoxymethylidene)butanenitrile
CID 54138132
2-ethoxyacetic acid
CID 159744705
3-ethoxy-2-methylprop-1-en-1-one
CID 91436912
bis(acetonitrile);ethyl acetate
CID 87902691

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate?
The IUPAC name of [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate (CID 102248522) is [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate.
What is the SMILES notation for [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate?
The canonical SMILES for [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate is CCOC/C(C#N)=C/OC(C)=O.
What is the InChIKey of [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate?
The InChIKey is XTYHLMPMYGVQES-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-11-5-8(4-9)6-12-7(2)10/h6H,3,5H2,1-2H3/b8-6+.
What are the key properties of [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate?
[(E)-2-cyano-3-ethoxyprop-1-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 [(E)-2-cyano-3-ethoxyprop-1-enyl] acetate is sourced from PubChem (CID 102248522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).