2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium

C17H21NO4 — CID 118733528

IUPAC2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)CCc1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C15H19N.C2H2O4/c1-4-12-16(3)13-14(2)10-11-15-8-6-5-7-9-15;3-1(4)2(5)6/h1,5-9H,2,10-13H2,3H3;(H,3,4)(H,5,6)
InChIKeyFBJYEZJLJBCJFJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.86
Rot. Bonds6

About 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium

2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium (PubChem CID 118733528) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium
PubChem CID118733528
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium
SMILESC#CC[NH+](C)CC(=C)CCc1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C15H19N.C2H2O4/c1-4-12-16(3)13-14(2)10-11-15-8-6-5-7-9-15;3-1(4)2(5)6/h1,5-9H,2,10-13H2,3H3;(H,3,4)(H,5,6)
InChIKeyFBJYEZJLJBCJFJ-UHFFFAOYSA-N
XLogP-0.86
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium (CID 118733528) is 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium is C#CC[NH+](C)CC(=C)CCc1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium?
The InChIKey is FBJYEZJLJBCJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N.C2H2O4/c1-4-12-16(3)13-14(2)10-11-15-8-6-5-7-9-15;3-1(4)2(5)6/h1,5-9H,2,10-13H2,3H3;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium?
2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium has a molecular weight of 303.36 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;methyl-(2-methylidene-4-phenylbutyl)-prop-2-ynylazanium is sourced from PubChem (CID 118733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).