ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate

C14H22BrNO2 — CID 10567388

IUPACethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
SMILESC/C=C(\CC)[C@](C#N)(CC[C@H](C)Br)C(=O)OCC
InChIInChI=1S/C14H22BrNO2/c1-5-12(6-2)14(10-16,9-8-11(4)15)13(17)18-7-3/h5,11H,6-9H2,1-4H3/b12-5+/t11-,14+/m0/s1
InChIKeyJKMIFDWMUBEKHF-NSMGERTKSA-N
MW316.24 g/mol
LogP3.98
Rot. Bonds7

About ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate

ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate (PubChem CID 10567388) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
PubChem CID10567388
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Nameethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
SMILESC/C=C(\CC)[C@](C#N)(CC[C@H](C)Br)C(=O)OCC
InChIInChI=1S/C14H22BrNO2/c1-5-12(6-2)14(10-16,9-8-11(4)15)13(17)18-7-3/h5,11H,6-9H2,1-4H3/b12-5+/t11-,14+/m0/s1
InChIKeyJKMIFDWMUBEKHF-NSMGERTKSA-N
XLogP3.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 5385606
ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
triethyl (2E,9E)-4-cyano-3-ethyl-11-methyldodeca-2,9-diene-3,7,7-tricarboxylate
CID 10694817
ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
CID 5381816
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate
CID 13134701
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
CID 87138634
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
diethyl 2-(dicyanomethyl)-2-propan-2-ylpropanedioate
CID 118142505

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
The IUPAC name of ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate (CID 10567388) is ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate.
What is the SMILES notation for ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
The canonical SMILES for ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate is C/C=C(\CC)[C@](C#N)(CC[C@H](C)Br)C(=O)OCC.
What is the InChIKey of ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
The InChIKey is JKMIFDWMUBEKHF-NSMGERTKSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-5-12(6-2)14(10-16,9-8-11(4)15)13(17)18-7-3/h5,11H,6-9H2,1-4H3/b12-5+/t11-,14+/m0/s1.
What are the key properties of ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate?
ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate has a molecular weight of 316.24 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate is sourced from PubChem (CID 10567388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).