ethyl 2-cyano-2-phenylhex-4-ynoate

C15H15NO2 — CID 24808232

IUPACethyl 2-cyano-2-phenylhex-4-ynoate
SMILESCC#CCC(C#N)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H15NO2/c1-3-5-11-15(12-16,14(17)18-4-2)13-9-7-6-8-10-13/h6-10H,4,11H2,1-2H3
InChIKeyYFDHINSQWOKSDR-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.42
Rot. Bonds4

About ethyl 2-cyano-2-phenylhex-4-ynoate

ethyl 2-cyano-2-phenylhex-4-ynoate (PubChem CID 24808232) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-cyano-2-phenylhex-4-ynoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-phenylhex-4-ynoate
PubChem CID24808232
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-cyano-2-phenylhex-4-ynoate
SMILESCC#CCC(C#N)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C15H15NO2/c1-3-5-11-15(12-16,14(17)18-4-2)13-9-7-6-8-10-13/h6-10H,4,11H2,1-2H3
InChIKeyYFDHINSQWOKSDR-UHFFFAOYSA-N
XLogP2.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.42
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 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-phenylhex-4-ynoate?
The IUPAC name of ethyl 2-cyano-2-phenylhex-4-ynoate (CID 24808232) is ethyl 2-cyano-2-phenylhex-4-ynoate.
What is the SMILES notation for ethyl 2-cyano-2-phenylhex-4-ynoate?
The canonical SMILES for ethyl 2-cyano-2-phenylhex-4-ynoate is CC#CCC(C#N)(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-phenylhex-4-ynoate?
The InChIKey is YFDHINSQWOKSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-3-5-11-15(12-16,14(17)18-4-2)13-9-7-6-8-10-13/h6-10H,4,11H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-phenylhex-4-ynoate?
ethyl 2-cyano-2-phenylhex-4-ynoate has a molecular weight of 241.29 g/mol, XLogP of 2.42, 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-phenylhex-4-ynoate is sourced from PubChem (CID 24808232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).