ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate

C14H21NO2 — CID 21153318

IUPACethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\CC)C1CCCCC1
InChIInChI=1S/C14H21NO2/c1-3-12(11-8-6-5-7-9-11)13(10-15)14(16)17-4-2/h11H,3-9H2,1-2H3/b13-12+
InChIKeyMYNXVNNFXVBDLI-OUKQBFOZSA-N
MW235.33 g/mol
LogP3.36
Rot. Bonds4

About ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate

ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate (PubChem CID 21153318) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
PubChem CID21153318
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\CC)C1CCCCC1
InChIInChI=1S/C14H21NO2/c1-3-12(11-8-6-5-7-9-11)13(10-15)14(16)17-4-2/h11H,3-9H2,1-2H3/b13-12+
InChIKeyMYNXVNNFXVBDLI-OUKQBFOZSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (E)-2-(cyclohexanecarbonyl)-3-hydroxyprop-2-enoate
CID 22887569
CID 159853173
CID 159853173
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl (2Z)-2-cyclohexyl-2-hydroxyiminoacetate
CID 143079598
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate (CID 21153318) is ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate is CCOC(=O)/C(C#N)=C(\CC)C1CCCCC1.
What is the InChIKey of ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate?
The InChIKey is MYNXVNNFXVBDLI-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-12(11-8-6-5-7-9-11)13(10-15)14(16)17-4-2/h11H,3-9H2,1-2H3/b13-12+.
What are the key properties of ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate?
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate has a molecular weight of 235.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate is sourced from PubChem (CID 21153318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).