(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile

C10H17NO2 — CID 10976140

IUPAC(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCCO/C=C(/C#N)C(O)C(C)(C)C
InChIInChI=1S/C10H17NO2/c1-5-13-7-8(6-11)9(12)10(2,3)4/h7,9,12H,5H2,1-4H3/b8-7-
InChIKeyWYSIOTAVHNHTDR-FPLPWBNLSA-N
MW183.25 g/mol
LogP1.84
Rot. Bonds3

About (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile

(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 10976140) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID10976140
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCCO/C=C(/C#N)C(O)C(C)(C)C
InChIInChI=1S/C10H17NO2/c1-5-13-7-8(6-11)9(12)10(2,3)4/h7,9,12H,5H2,1-4H3/b8-7-
InChIKeyWYSIOTAVHNHTDR-FPLPWBNLSA-N
XLogP1.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile (CID 10976140) is (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile is CCO/C=C(/C#N)C(O)C(C)(C)C.
What is the InChIKey of (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is WYSIOTAVHNHTDR-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-13-7-8(6-11)9(12)10(2,3)4/h7,9,12H,5H2,1-4H3/b8-7-.
What are the key properties of (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
(2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 183.25 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 (2Z)-2-(ethoxymethylidene)-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 10976140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).