ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate

C15H15NO2 — CID 114290148

IUPACethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
SMILESCCOC(=O)C(C)(C#N)CC#Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-3-18-14(17)15(2,12-16)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,3,11H2,1-2H3
InChIKeyAFKFVEMIMPIDNG-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate

ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate (PubChem CID 114290148) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
PubChem CID114290148
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
SMILESCCOC(=O)C(C)(C#N)CC#Cc1ccccc1
InChIInChI=1S/C15H15NO2/c1-3-18-14(17)15(2,12-16)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,3,11H2,1-2H3
InChIKeyAFKFVEMIMPIDNG-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.52
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

2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632
ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
CID 15439084
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
ethyl 2-fluoro-2,4-diphenylbut-3-ynoate
CID 14533826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate?
The IUPAC name of ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate (CID 114290148) is ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate?
The canonical SMILES for ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate is CCOC(=O)C(C)(C#N)CC#Cc1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate?
The InChIKey is AFKFVEMIMPIDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-3-18-14(17)15(2,12-16)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,3,11H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate?
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate has a molecular weight of 241.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate is sourced from PubChem (CID 114290148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).