ethyl 2-cyano-2-cyclohexylpent-4-ynoate

C14H19NO2 — CID 11673095

IUPACethyl 2-cyano-2-cyclohexylpent-4-ynoate
SMILESC#CCC(C#N)(C(=O)OCC)C1CCCCC1
InChIInChI=1S/C14H19NO2/c1-3-10-14(11-15,13(16)17-4-2)12-8-6-5-7-9-12/h1,12H,4-10H2,2H3
InChIKeyIBYJGZNSDHNGIK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-cyano-2-cyclohexylpent-4-ynoate

ethyl 2-cyano-2-cyclohexylpent-4-ynoate (PubChem CID 11673095) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-cyclohexylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-cyclohexylpent-4-ynoate
PubChem CID11673095
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 2-cyano-2-cyclohexylpent-4-ynoate
SMILESC#CCC(C#N)(C(=O)OCC)C1CCCCC1
InChIInChI=1S/C14H19NO2/c1-3-10-14(11-15,13(16)17-4-2)12-8-6-5-7-9-12/h1,12H,4-10H2,2H3
InChIKeyIBYJGZNSDHNGIK-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyclohexyl-2-(prop-2-ynylamino)propanoate
CID 63323924
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CID 97047914
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
ethyl 2-cyclohexyl-2-ethoxypropanoate
CID 141274224
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
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ethyl 2-cyano-3-cyclopentyl-2-methylpropanoate
CID 114290116
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
CID 22718294
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
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4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
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CID 139783133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-cyclohexylpent-4-ynoate?
The IUPAC name of ethyl 2-cyano-2-cyclohexylpent-4-ynoate (CID 11673095) is ethyl 2-cyano-2-cyclohexylpent-4-ynoate.
What is the SMILES notation for ethyl 2-cyano-2-cyclohexylpent-4-ynoate?
The canonical SMILES for ethyl 2-cyano-2-cyclohexylpent-4-ynoate is C#CCC(C#N)(C(=O)OCC)C1CCCCC1.
What is the InChIKey of ethyl 2-cyano-2-cyclohexylpent-4-ynoate?
The InChIKey is IBYJGZNSDHNGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-10-14(11-15,13(16)17-4-2)12-8-6-5-7-9-12/h1,12H,4-10H2,2H3.
What are the key properties of ethyl 2-cyano-2-cyclohexylpent-4-ynoate?
ethyl 2-cyano-2-cyclohexylpent-4-ynoate has a molecular weight of 233.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-cyclohexylpent-4-ynoate is sourced from PubChem (CID 11673095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).