ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate

C13H21NO2 — CID 53428703

IUPACethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate
SMILESC=CCC(C#N)(C(=O)OCC)C(C)CCC
InChIInChI=1S/C13H21NO2/c1-5-8-11(4)13(10-14,9-6-2)12(15)16-7-3/h6,11H,2,5,7-9H2,1,3-4H3
InChIKeyUKTWPGDYTUPYNF-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate

ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate (PubChem CID 53428703) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate
PubChem CID53428703
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate
SMILESC=CCC(C#N)(C(=O)OCC)C(C)CCC
InChIInChI=1S/C13H21NO2/c1-5-8-11(4)13(10-14,9-6-2)12(15)16-7-3/h6,11H,2,5,7-9H2,1,3-4H3
InChIKeyUKTWPGDYTUPYNF-UHFFFAOYSA-N
XLogP3.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.07
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 ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate?
The IUPAC name of ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate (CID 53428703) is ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate.
What is the SMILES notation for ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate?
The canonical SMILES for ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate is C=CCC(C#N)(C(=O)OCC)C(C)CCC.
What is the InChIKey of ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate?
The InChIKey is UKTWPGDYTUPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-8-11(4)13(10-14,9-6-2)12(15)16-7-3/h6,11H,2,5,7-9H2,1,3-4H3.
What are the key properties of ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate?
ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate has a molecular weight of 223.32 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate is sourced from PubChem (CID 53428703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).