prop-2-enyl 4-cyanopentanoate

C9H13NO2 — CID 59944072

IUPACprop-2-enyl 4-cyanopentanoate
SMILESC=CCOC(=O)CCC(C)C#N
InChIInChI=1S/C9H13NO2/c1-3-6-12-9(11)5-4-8(2)7-10/h3,8H,1,4-6H2,2H3
InChIKeyHHIKWSOGXGGXDT-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.66
Rot. Bonds5

About prop-2-enyl 4-cyanopentanoate

prop-2-enyl 4-cyanopentanoate (PubChem CID 59944072) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is prop-2-enyl 4-cyanopentanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-cyanopentanoate
PubChem CID59944072
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameprop-2-enyl 4-cyanopentanoate
SMILESC=CCOC(=O)CCC(C)C#N
InChIInChI=1S/C9H13NO2/c1-3-6-12-9(11)5-4-8(2)7-10/h3,8H,1,4-6H2,2H3
InChIKeyHHIKWSOGXGGXDT-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-cyanopentanoate?
The IUPAC name of prop-2-enyl 4-cyanopentanoate (CID 59944072) is prop-2-enyl 4-cyanopentanoate.
What is the SMILES notation for prop-2-enyl 4-cyanopentanoate?
The canonical SMILES for prop-2-enyl 4-cyanopentanoate is C=CCOC(=O)CCC(C)C#N.
What is the InChIKey of prop-2-enyl 4-cyanopentanoate?
The InChIKey is HHIKWSOGXGGXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-6-12-9(11)5-4-8(2)7-10/h3,8H,1,4-6H2,2H3.
What are the key properties of prop-2-enyl 4-cyanopentanoate?
prop-2-enyl 4-cyanopentanoate has a molecular weight of 167.21 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-cyanopentanoate is sourced from PubChem (CID 59944072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).