ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate

C13H21NO2 — CID 5381939

IUPACethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate
SMILESCC/C=C(\CCC)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-5-8-11(9-6-2)13(4,10-14)12(15)16-7-3/h8H,5-7,9H2,1-4H3/b11-8+
InChIKeyVEXXKTADPOUXLA-DHZHZOJOSA-N
MW223.32 g/mol
LogP3.22
Rot. Bonds6

About ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate

ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate (PubChem CID 5381939) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate
PubChem CID5381939
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate
SMILESCC/C=C(\CCC)C(C)(C#N)C(=O)OCC
InChIInChI=1S/C13H21NO2/c1-5-8-11(9-6-2)13(4,10-14)12(15)16-7-3/h8H,5-7,9H2,1-4H3/b11-8+
InChIKeyVEXXKTADPOUXLA-DHZHZOJOSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.22
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 (E)-2-cyano-2-methyl-3-propylhex-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate (CID 5381939) is ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate is CC/C=C(\CCC)C(C)(C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate?
The InChIKey is VEXXKTADPOUXLA-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-8-11(9-6-2)13(4,10-14)12(15)16-7-3/h8H,5-7,9H2,1-4H3/b11-8+.
What are the key properties of ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate?
ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate has a molecular weight of 223.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-2-methyl-3-propylhex-3-enoate is sourced from PubChem (CID 5381939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).