ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate

C14H21NO2 — CID 118487234

IUPACethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C\C(C)C1CCCCC1
InChIInChI=1S/C14H21NO2/c1-3-17-14(16)13(10-15)9-11(2)12-7-5-4-6-8-12/h9,11-12H,3-8H2,1-2H3/b13-9-
InChIKeyXIMKKXUCPWJAPG-LCYFTJDESA-N
MW235.33 g/mol
LogP3.22
Rot. Bonds4

About ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate

ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate (PubChem CID 118487234) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate
PubChem CID118487234
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate
SMILESCCOC(=O)/C(C#N)=C\C(C)C1CCCCC1
InChIInChI=1S/C14H21NO2/c1-3-17-14(16)13(10-15)9-11(2)12-7-5-4-6-8-12/h9,11-12H,3-8H2,1-2H3/b13-9-
InChIKeyXIMKKXUCPWJAPG-LCYFTJDESA-N
XLogP3.22
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 ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate (CID 118487234) is ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate is CCOC(=O)/C(C#N)=C\C(C)C1CCCCC1.
What is the InChIKey of ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate?
The InChIKey is XIMKKXUCPWJAPG-LCYFTJDESA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-17-14(16)13(10-15)9-11(2)12-7-5-4-6-8-12/h9,11-12H,3-8H2,1-2H3/b13-9-.
What are the key properties of ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate?
ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate has a molecular weight of 235.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-4-cyclohexylpent-2-enoate is sourced from PubChem (CID 118487234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).