ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate

C14H22BrNO2 — CID 10639104

IUPACethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
SMILESC/C=C(\CC)C(C#N)(CCCCBr)C(=O)OCC
InChIInChI=1S/C14H22BrNO2/c1-4-12(5-2)14(11-16,9-7-8-10-15)13(17)18-6-3/h4H,5-10H2,1-3H3/b12-4+
InChIKeyPOJOSISADFJCNB-UUILKARUSA-N
MW316.24 g/mol
LogP3.98
Rot. Bonds8

About ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate

ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate (PubChem CID 10639104) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
PubChem CID10639104
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Nameethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
SMILESC/C=C(\CC)C(C#N)(CCCCBr)C(=O)OCC
InChIInChI=1S/C14H22BrNO2/c1-4-12(5-2)14(11-16,9-7-8-10-15)13(17)18-6-3/h4H,5-10H2,1-3H3/b12-4+
InChIKeyPOJOSISADFJCNB-UUILKARUSA-N
XLogP3.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
The IUPAC name of ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate (CID 10639104) is ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate.
What is the SMILES notation for ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
The canonical SMILES for ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate is C/C=C(\CC)C(C#N)(CCCCBr)C(=O)OCC.
What is the InChIKey of ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
The InChIKey is POJOSISADFJCNB-UUILKARUSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-12(5-2)14(11-16,9-7-8-10-15)13(17)18-6-3/h4H,5-10H2,1-3H3/b12-4+.
What are the key properties of ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate has a molecular weight of 316.24 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate is sourced from PubChem (CID 10639104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).