2-cyanoethyl 3-ethoxyprop-2-enoate

C8H11NO3 — CID 152664001

IUPAC2-cyanoethyl 3-ethoxyprop-2-enoate
SMILESCCOC=CC(=O)OCCC#N
InChIInChI=1S/C8H11NO3/c1-2-11-7-4-8(10)12-6-3-5-9/h4,7H,2-3,6H2,1H3
InChIKeyZKDDLSGCIVEGCZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.99
Rot. Bonds5

About 2-cyanoethyl 3-ethoxyprop-2-enoate

2-cyanoethyl 3-ethoxyprop-2-enoate (PubChem CID 152664001) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-cyanoethyl 3-ethoxyprop-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl 3-ethoxyprop-2-enoate
PubChem CID152664001
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-cyanoethyl 3-ethoxyprop-2-enoate
SMILESCCOC=CC(=O)OCCC#N
InChIInChI=1S/C8H11NO3/c1-2-11-7-4-8(10)12-6-3-5-9/h4,7H,2-3,6H2,1H3
InChIKeyZKDDLSGCIVEGCZ-UHFFFAOYSA-N
XLogP0.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyano 3-ethoxyprop-2-enoate
CID 87984683
butan-1-amine;2-cyanoethyl but-2-enoate
CID 173419918
CID 88648696
CID 88648696
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
CID 123558853
butyl 3-butoxyprop-2-enoate
CID 54529096
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
2-cyanoethyl (E)-3-acetyloxybut-2-enoate
CID 175675511
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
2-cyanoethyl acetate;ethane
CID 145130643
ethenyl (E)-3-ethoxyprop-2-enoate
CID 142695290
2-cyanoethyl dodecyl carbonate
CID 155213216

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-ethoxyprop-2-enoate?
The IUPAC name of 2-cyanoethyl 3-ethoxyprop-2-enoate (CID 152664001) is 2-cyanoethyl 3-ethoxyprop-2-enoate.
What is the SMILES notation for 2-cyanoethyl 3-ethoxyprop-2-enoate?
The canonical SMILES for 2-cyanoethyl 3-ethoxyprop-2-enoate is CCOC=CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 3-ethoxyprop-2-enoate?
The InChIKey is ZKDDLSGCIVEGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-11-7-4-8(10)12-6-3-5-9/h4,7H,2-3,6H2,1H3.
What are the key properties of 2-cyanoethyl 3-ethoxyprop-2-enoate?
2-cyanoethyl 3-ethoxyprop-2-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-ethoxyprop-2-enoate is sourced from PubChem (CID 152664001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).