prop-2-enyl 2-cyanoheptanoate

C11H17NO2 — CID 87577406

IUPACprop-2-enyl 2-cyanoheptanoate
SMILESC=CCOC(=O)C(C#N)CCCCC
InChIInChI=1S/C11H17NO2/c1-3-5-6-7-10(9-12)11(13)14-8-4-2/h4,10H,2-3,5-8H2,1H3
InChIKeyJMNDLBUKWYLDJB-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds7

About prop-2-enyl 2-cyanoheptanoate

prop-2-enyl 2-cyanoheptanoate (PubChem CID 87577406) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is prop-2-enyl 2-cyanoheptanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyanoheptanoate
PubChem CID87577406
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameprop-2-enyl 2-cyanoheptanoate
SMILESC=CCOC(=O)C(C#N)CCCCC
InChIInChI=1S/C11H17NO2/c1-3-5-6-7-10(9-12)11(13)14-8-4-2/h4,10H,2-3,5-8H2,1H3
InChIKeyJMNDLBUKWYLDJB-UHFFFAOYSA-N
XLogP2.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyanoheptanoate?
The IUPAC name of prop-2-enyl 2-cyanoheptanoate (CID 87577406) is prop-2-enyl 2-cyanoheptanoate.
What is the SMILES notation for prop-2-enyl 2-cyanoheptanoate?
The canonical SMILES for prop-2-enyl 2-cyanoheptanoate is C=CCOC(=O)C(C#N)CCCCC.
What is the InChIKey of prop-2-enyl 2-cyanoheptanoate?
The InChIKey is JMNDLBUKWYLDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-6-7-10(9-12)11(13)14-8-4-2/h4,10H,2-3,5-8H2,1H3.
What are the key properties of prop-2-enyl 2-cyanoheptanoate?
prop-2-enyl 2-cyanoheptanoate has a molecular weight of 195.26 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyanoheptanoate is sourced from PubChem (CID 87577406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).