prop-2-enyl 2-cyano-2-ethylhexanoate

C12H19NO2 — CID 86146487

IUPACprop-2-enyl 2-cyano-2-ethylhexanoate
SMILESC=CCOC(=O)C(C#N)(CC)CCCC
InChIInChI=1S/C12H19NO2/c1-4-7-8-12(6-3,10-13)11(14)15-9-5-2/h5H,2,4,6-9H2,1,3H3
InChIKeyKCWVZYSWCBFNOO-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.83
Rot. Bonds7

About prop-2-enyl 2-cyano-2-ethylhexanoate

prop-2-enyl 2-cyano-2-ethylhexanoate (PubChem CID 86146487) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-ethylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-ethylhexanoate
PubChem CID86146487
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameprop-2-enyl 2-cyano-2-ethylhexanoate
SMILESC=CCOC(=O)C(C#N)(CC)CCCC
InChIInChI=1S/C12H19NO2/c1-4-7-8-12(6-3,10-13)11(14)15-9-5-2/h5H,2,4,6-9H2,1,3H3
InChIKeyKCWVZYSWCBFNOO-UHFFFAOYSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.83
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 2-cyano-2-ethylhexanoate?
The IUPAC name of prop-2-enyl 2-cyano-2-ethylhexanoate (CID 86146487) is prop-2-enyl 2-cyano-2-ethylhexanoate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-ethylhexanoate?
The canonical SMILES for prop-2-enyl 2-cyano-2-ethylhexanoate is C=CCOC(=O)C(C#N)(CC)CCCC.
What is the InChIKey of prop-2-enyl 2-cyano-2-ethylhexanoate?
The InChIKey is KCWVZYSWCBFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-7-8-12(6-3,10-13)11(14)15-9-5-2/h5H,2,4,6-9H2,1,3H3.
What are the key properties of prop-2-enyl 2-cyano-2-ethylhexanoate?
prop-2-enyl 2-cyano-2-ethylhexanoate has a molecular weight of 209.29 g/mol, XLogP of 2.83, 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-cyano-2-ethylhexanoate is sourced from PubChem (CID 86146487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).