2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate

C12H19NO4 — CID 54035360

IUPAC2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCOCCOC(C)CC
InChIInChI=1S/C12H19NO4/c1-4-11(3)16-7-5-15-6-8-17-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3
InChIKeyLINWDBIKSMSJJD-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.44
Rot. Bonds9

About 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate

2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate (PubChem CID 54035360) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate
PubChem CID54035360
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCOCCOC(C)CC
InChIInChI=1S/C12H19NO4/c1-4-11(3)16-7-5-15-6-8-17-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3
InChIKeyLINWDBIKSMSJJD-UHFFFAOYSA-N
XLogP1.44
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate (CID 54035360) is 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCOCCOC(C)CC.
What is the InChIKey of 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate?
The InChIKey is LINWDBIKSMSJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-11(3)16-7-5-15-6-8-17-12(14)10(2)9-13/h11H,2,4-8H2,1,3H3.
What are the key properties of 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate?
2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-yloxyethoxy)ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 54035360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).