1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate

C14H23NO4 — CID 87743578

IUPAC1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CCC)OCC(CC)OCC
InChIInChI=1S/C14H23NO4/c1-5-8-13(19-14(16)11(4)9-15)18-10-12(6-2)17-7-3/h12-13H,4-8,10H2,1-3H3
InChIKeyBTSXFKAPRUNXGC-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.57
Rot. Bonds10

About 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate

1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate (PubChem CID 87743578) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
PubChem CID87743578
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(CCC)OCC(CC)OCC
InChIInChI=1S/C14H23NO4/c1-5-8-13(19-14(16)11(4)9-15)18-10-12(6-2)17-7-3/h12-13H,4-8,10H2,1-3H3
InChIKeyBTSXFKAPRUNXGC-UHFFFAOYSA-N
XLogP2.57
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.57
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-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate (CID 87743578) is 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(CCC)OCC(CC)OCC.
What is the InChIKey of 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
The InChIKey is BTSXFKAPRUNXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-8-13(19-14(16)11(4)9-15)18-10-12(6-2)17-7-3/h12-13H,4-8,10H2,1-3H3.
What are the key properties of 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87743578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).