[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate

C8H11NO3 — CID 87540092

IUPAC[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate
SMILESCCO/C=C(/C)\OC(=O)CC#N
InChIInChI=1S/C8H11NO3/c1-3-11-6-7(2)12-8(10)4-5-9/h6H,3-4H2,1-2H3/b7-6-
InChIKeyWLRYNMWCIBDAFI-SREVYHEPSA-N
MW169.18 g/mol
LogP0.90
Rot. Bonds5

About [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate

[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate (PubChem CID 87540092) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate.

Molecular Properties

Compound Name[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate
PubChem CID87540092
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate
SMILESCCO/C=C(/C)\OC(=O)CC#N
InChIInChI=1S/C8H11NO3/c1-3-11-6-7(2)12-8(10)4-5-9/h6H,3-4H2,1-2H3/b7-6-
InChIKeyWLRYNMWCIBDAFI-SREVYHEPSA-N
XLogP0.90
TPSA59.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity224

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prop-1-en-2-yl 2-cyanoacetate
CID 54031156
(2-Cyano-2-ethoxyethenyl) acetate
CID 86138584
3-Ethoxyprop-2-enyl 2-cyanoacetate
CID 87540093
[(E)-2-cyano-2-ethoxyethenyl] acetate
CID 88722500
[(Z)-2-cyanoprop-1-enyl] propanoate
CID 134462628
Prop-1-enyl 2-cyano-2-methylpropanoate
CID 139826743
1-Ethoxyprop-1-en-2-yl 2-cyanoacetate
CID 152282802
2-Cyanoacetic acid;2-ethoxybut-1-ene
CID 158328023
Ethenoxyethane;ethyl 2-cyanoacetate
CID 158765074

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate?
The IUPAC name of [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate (CID 87540092) is [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate.
What is the SMILES notation for [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate?
The canonical SMILES for [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate is CCO/C=C(/C)\OC(=O)CC#N.
What is the InChIKey of [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate?
The InChIKey is WLRYNMWCIBDAFI-SREVYHEPSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-11-6-7(2)12-8(10)4-5-9/h6H,3-4H2,1-2H3/b7-6-.
What are the key properties of [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate?
[(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate has a molecular weight of 169.18 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-ethoxyprop-1-en-2-yl] 2-cyanoacetate is sourced from PubChem (CID 87540092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).