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

C9H13NO4 — CID 170426406

IUPAC1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OC(C)OC
InChIInChI=1S/C9H13NO4/c1-6(5-10)9(11)14-8(3)13-7(2)12-4/h7-8H,1H2,2-4H3
InChIKeyHJFWQHVILFWNKJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.96
Rot. Bonds5

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

1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate (PubChem CID 170426406) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
PubChem CID170426406
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OC(C)OC
InChIInChI=1S/C9H13NO4/c1-6(5-10)9(11)14-8(3)13-7(2)12-4/h7-8H,1H2,2-4H3
InChIKeyHJFWQHVILFWNKJ-UHFFFAOYSA-N
XLogP0.96
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate (CID 170426406) is 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)OC(C)OC.
What is the InChIKey of 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The InChIKey is HJFWQHVILFWNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(5-10)9(11)14-8(3)13-7(2)12-4/h7-8H,1H2,2-4H3.
What are the key properties of 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate?
1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 170426406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).