ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

C16H19NO4 — CID 118733560

IUPACethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](CC)CC(=C)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C14H17N.C2H2O4/c1-4-11-15(5-2)12-13(3)14-9-7-6-8-10-14;3-1(4)2(5)6/h1,6-10H,3,5,11-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyUGUZZNYWXKQWDF-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.94
Rot. Bonds5

About ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate

ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (PubChem CID 118733560) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Nameethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
PubChem CID118733560
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
SMILESC#CC[NH+](CC)CC(=C)c1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C14H17N.C2H2O4/c1-4-11-15(5-2)12-13(3)14-9-7-6-8-10-14;3-1(4)2(5)6/h1,6-10H,3,5,11-12H2,2H3;(H,3,4)(H,5,6)
InChIKeyUGUZZNYWXKQWDF-UHFFFAOYSA-N
XLogP-0.94
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)prop-2-enyl-methyl-prop-2-ynylazanium;2-hydroxy-2-oxoacetate
CID 118733536
methyl-(4-phenylpent-4-enyl)-prop-2-ynylazanium
CID 118987995
2-(3-bromophenyl)prop-2-enyl-methyl-prop-2-ynylazanium
CID 118987166
methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium
CID 118987999
diethyl(prop-2-ynyl)azanium bromide
CID 162176145
3-phenylbut-3-enoic acid
CID 10702134
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
pent-1-en-2-ylbenzene
CID 521761
calcium bis(2-phenylprop-2-enoate)
CID 67848212
1-ethyl-2-(2-phenylprop-2-enyl)benzene
CID 18968382
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
benzoyl benzoate;2-ethoxyprop-2-enoic acid
CID 175592406

Frequently Asked Questions

What is the IUPAC name of ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate (CID 118733560) is ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is C#CC[NH+](CC)CC(=C)c1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is UGUZZNYWXKQWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C2H2O4/c1-4-11-15(5-2)12-13(3)14-9-7-6-8-10-14;3-1(4)2(5)6/h1,6-10H,3,5,11-12H2,2H3;(H,3,4)(H,5,6).
What are the key properties of ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate?
ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 289.33 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-phenylprop-2-enyl)-prop-2-ynylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 118733560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).