(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate

C8H9NO4 — CID 118412624

IUPAC(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
SMILESCCOC(=O)COC(=O)C=CC#N
InChIInChI=1S/C8H9NO4/c1-2-12-8(11)6-13-7(10)4-3-5-9/h3-4H,2,6H2,1H3
InChIKeyHETZVXKDVSDRFL-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.17
Rot. Bonds4

About (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate

(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate (PubChem CID 118412624) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
PubChem CID118412624
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
SMILESCCOC(=O)COC(=O)C=CC#N
InChIInChI=1S/C8H9NO4/c1-2-12-8(11)6-13-7(10)4-3-5-9/h3-4H,2,6H2,1H3
InChIKeyHETZVXKDVSDRFL-UHFFFAOYSA-N
XLogP0.17
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl (E)-5-cyanopent-4-enoate
CID 14041139
nonyl 3-cyanoprop-2-enoate
CID 87530180
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2Z)-5-cyano-2-(hydroxymethylidene)-3-oxopent-4-enoate
CID 58713915
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate (CID 118412624) is (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate is CCOC(=O)COC(=O)C=CC#N.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate?
The InChIKey is HETZVXKDVSDRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-12-8(11)6-13-7(10)4-3-5-9/h3-4H,2,6H2,1H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate?
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate has a molecular weight of 183.16 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate is sourced from PubChem (CID 118412624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).