Ethyl 2-allyl-2-cyano-3-methylhexanoate

C13H21NO2 — CID 53428703

IUPACethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate
SMILESCCCC(C)C(CC=C)(C#N)C(=O)OCC
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
MW223.31 g/mol
LogP3.70
Rot. Bonds8

About Ethyl 2-allyl-2-cyano-3-methylhexanoate

Ethyl 2-allyl-2-cyano-3-methylhexanoate (PubChem CID 53428703) has the molecular formula C13H21NO2 and a molecular weight of 223.31 g/mol. Its IUPAC name is ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate.

Molecular Properties

Compound NameEthyl 2-allyl-2-cyano-3-methylhexanoate
PubChem CID53428703
Molecular FormulaC13H21NO2
Molecular Weight223.31 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate
SMILESCCCC(C)C(CC=C)(C#N)C(=O)OCC
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
XLogP3.70
TPSA50.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity290

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 53.70
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-allyl-2-cyano-3-methylhexanoate?
The IUPAC name of Ethyl 2-allyl-2-cyano-3-methylhexanoate (CID 53428703) is ethyl 2-cyano-3-methyl-2-prop-2-enylhexanoate.
What is the SMILES notation for Ethyl 2-allyl-2-cyano-3-methylhexanoate?
The canonical SMILES for Ethyl 2-allyl-2-cyano-3-methylhexanoate is CCCC(C)C(CC=C)(C#N)C(=O)OCC.
What is the InChIKey of Ethyl 2-allyl-2-cyano-3-methylhexanoate?
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-allyl-2-cyano-3-methylhexanoate?
Ethyl 2-allyl-2-cyano-3-methylhexanoate has a molecular weight of 223.31 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-allyl-2-cyano-3-methylhexanoate is sourced from PubChem (CID 53428703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).