2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile

C14H13NO2 — CID 57360707

IUPAC2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile
SMILESCCOC=C(C#N)C(O)C#Cc1ccccc1
InChIInChI=1S/C14H13NO2/c1-2-17-11-13(10-15)14(16)9-8-12-6-4-3-5-7-12/h3-7,11,14,16H,2H2,1H3
InChIKeyAYTBDYMAPAMSOQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.84
Rot. Bonds3

About 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile

2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile (PubChem CID 57360707) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile.

Molecular Properties

Compound Name2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile
PubChem CID57360707
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile
SMILESCCOC=C(C#N)C(O)C#Cc1ccccc1
InChIInChI=1S/C14H13NO2/c1-2-17-11-13(10-15)14(16)9-8-12-6-4-3-5-7-12/h3-7,11,14,16H,2H2,1H3
InChIKeyAYTBDYMAPAMSOQ-UHFFFAOYSA-N
XLogP1.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3E)-2-hydroxy-4-phenylbut-3-enenitrile
CID 10176253
(Z)-3-ethoxy-4,4,5,5,5-pentafluoro-2-(1-hydroxy-3-phenylprop-2-ynyl)pent-2-enenitrile
CID 134933299
(S)-2-Hydroxy-4-phenyl-3-butenenitrile
CID 11171132
(Z)-3-ethoxy-4,4,5,5,5-pentafluoro-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]pent-2-enenitrile
CID 134933298
(E)-2-ethenyl-3-hydroxy-5-phenylpent-4-enenitrile
CID 10679497
2-Hydroxy-2-methyl-4-phenyl-3-butynecarbonitrile
CID 12298495
4-(5-Hydroxypent-1-yn-1-yl)benzonitrile
CID 15642987
4-(4-Hydroxybut-1-yn-1-yl)benzonitrile
CID 23079501
Benzylidene malonitrile
CID 53688616
(E)-2-(hydroxymethyl)-3-phenylprop-2-enenitrile
CID 14266425
(E,3R)-3-hydroxy-5-phenylpent-4-enenitrile
CID 11513831
(E)-3-hydroxy-2-methylidene-5-phenylpent-4-enenitrile
CID 11805437

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile?
The IUPAC name of 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile (CID 57360707) is 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile.
What is the SMILES notation for 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile?
The canonical SMILES for 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile is CCOC=C(C#N)C(O)C#Cc1ccccc1.
What is the InChIKey of 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile?
The InChIKey is AYTBDYMAPAMSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-17-11-13(10-15)14(16)9-8-12-6-4-3-5-7-12/h3-7,11,14,16H,2H2,1H3.
What are the key properties of 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile?
2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile has a molecular weight of 227.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylidene)-3-hydroxy-5-phenylpent-4-ynenitrile is sourced from PubChem (CID 57360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).