2-ethoxybutyl 2-cyanoprop-2-enoate

C10H15NO3 — CID 20547381

IUPAC2-ethoxybutyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(CC)OCC
InChIInChI=1S/C10H15NO3/c1-4-9(13-5-2)7-14-10(12)8(3)6-11/h9H,3-5,7H2,1-2H3
InChIKeyRBATXVRKSUDKCG-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.42
Rot. Bonds6

About 2-ethoxybutyl 2-cyanoprop-2-enoate

2-ethoxybutyl 2-cyanoprop-2-enoate (PubChem CID 20547381) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-ethoxybutyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-ethoxybutyl 2-cyanoprop-2-enoate
PubChem CID20547381
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-ethoxybutyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(CC)OCC
InChIInChI=1S/C10H15NO3/c1-4-9(13-5-2)7-14-10(12)8(3)6-11/h9H,3-5,7H2,1-2H3
InChIKeyRBATXVRKSUDKCG-UHFFFAOYSA-N
XLogP1.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxybutyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-ethoxybutyl 2-cyanoprop-2-enoate (CID 20547381) is 2-ethoxybutyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-ethoxybutyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-ethoxybutyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCC(CC)OCC.
What is the InChIKey of 2-ethoxybutyl 2-cyanoprop-2-enoate?
The InChIKey is RBATXVRKSUDKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-9(13-5-2)7-14-10(12)8(3)6-11/h9H,3-5,7H2,1-2H3.
What are the key properties of 2-ethoxybutyl 2-cyanoprop-2-enoate?
2-ethoxybutyl 2-cyanoprop-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybutyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 20547381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).