ethyl 2-cyano-4-cyclohexylpent-2-enoate

C14H21NO2 — CID 123918932

IUPACethyl 2-cyano-4-cyclohexylpent-2-enoate
SMILESCCOC(=O)C(C#N)=CC(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
InChIKeyXIMKKXUCPWJAPG-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2-cyano-4-cyclohexylpent-2-enoate

ethyl 2-cyano-4-cyclohexylpent-2-enoate (PubChem CID 123918932) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 2-cyano-4-cyclohexylpent-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-cyclohexylpent-2-enoate
PubChem CID123918932
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-cyano-4-cyclohexylpent-2-enoate
SMILESCCOC(=O)C(C#N)=CC(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
InChIKeyXIMKKXUCPWJAPG-UHFFFAOYSA-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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Related Compounds

ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318
ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate
CID 28924106
(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
CID 7832433
ethyl 2-(cyclooctylamino)propanoate
CID 61498293
cis-(1R,2S)-2-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 68938411
1-O-ethyl 6-O-methyl (E)-2-cyano-4-ethyl-5-hydroxy-5-(trifluoromethyl)hex-2-enedioate
CID 102029920
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-cyclohexylpent-2-enoate?
The IUPAC name of ethyl 2-cyano-4-cyclohexylpent-2-enoate (CID 123918932) is ethyl 2-cyano-4-cyclohexylpent-2-enoate.
What is the SMILES notation for ethyl 2-cyano-4-cyclohexylpent-2-enoate?
The canonical SMILES for ethyl 2-cyano-4-cyclohexylpent-2-enoate is CCOC(=O)C(C#N)=CC(C)C1CCCCC1.
What is the InChIKey of ethyl 2-cyano-4-cyclohexylpent-2-enoate?
The InChIKey is XIMKKXUCPWJAPG-UHFFFAOYSA-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.
What are the key properties of ethyl 2-cyano-4-cyclohexylpent-2-enoate?
ethyl 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 2-cyano-4-cyclohexylpent-2-enoate is sourced from PubChem (CID 123918932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).