(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile

C12H19NO2 — CID 15554300

IUPAC(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)C(C)(C)C
InChIInChI=1S/C12H19NO2/c1-11(2,3)9(14)8(7-13)10(15)12(4,5)6/h14H,1-6H3/b9-8-
InChIKeyBVZWJUFREKIXOW-HJWRWDBZSA-N
MW209.29 g/mol
LogP2.98
Rot. Bonds1

About (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile

(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile (PubChem CID 15554300) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile
PubChem CID15554300
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C(\O)C(C)(C)C
InChIInChI=1S/C12H19NO2/c1-11(2,3)9(14)8(7-13)10(15)12(4,5)6/h14H,1-6H3/b9-8-
InChIKeyBVZWJUFREKIXOW-HJWRWDBZSA-N
XLogP2.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2,4-dinitrophenyl)-hydroxymethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286009
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
CID 134902505
CID 134902505
potassium 2-(2,2-dimethylpropanoyl)prop-1-ene-1,1,3,3-tetracarbonitrile
CID 134158863
cyano 2,2-dimethylpropanoate
CID 141255582
2,3-dicyanobut-2-enoic acid
CID 172783175
(2Z)-2-[hydroxy-(6-nitroquinolin-2-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 21286069
2,2-dimethylpropanoic acid
CID 87781698
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid
CID 173399883
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327
(2E)-4,4-dimethyl-2-[(1-methylcyclopropyl)methylidene]-3-oxopentanenitrile
CID 131972873

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile (CID 15554300) is (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile is CC(C)(C)C(=O)/C(C#N)=C(\O)C(C)(C)C.
What is the InChIKey of (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile?
The InChIKey is BVZWJUFREKIXOW-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2,3)9(14)8(7-13)10(15)12(4,5)6/h14H,1-6H3/b9-8-.
What are the key properties of (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile?
(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile has a molecular weight of 209.29 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 15554300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).