1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate

C10H15NO4 — CID 87743774

IUPAC1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OCCOCC
InChIInChI=1S/C10H15NO4/c1-4-13-5-6-14-9(3)15-10(12)8(2)7-11/h9H,2,4-6H2,1,3H3
InChIKeyBHXIVHFPJWPACI-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.01
Rot. Bonds7

About 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate

1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate (PubChem CID 87743774) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate
PubChem CID87743774
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OCCOCC
InChIInChI=1S/C10H15NO4/c1-4-13-5-6-14-9(3)15-10(12)8(2)7-11/h9H,2,4-6H2,1,3H3
InChIKeyBHXIVHFPJWPACI-UHFFFAOYSA-N
XLogP1.01
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate (CID 87743774) is 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)OCCOCC.
What is the InChIKey of 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The InChIKey is BHXIVHFPJWPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-13-5-6-14-9(3)15-10(12)8(2)7-11/h9H,2,4-6H2,1,3H3.
What are the key properties of 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate?
1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate has a molecular weight of 213.23 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethoxy)ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87743774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).