(E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile

C9H8N2O — CID 162397076

IUPAC(E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile
SMILESCC(C)(O)/C(C#CC#N)=C/C#N
InChIInChI=1S/C9H8N2O/c1-9(2,12)8(5-7-11)4-3-6-10/h5,12H,1-2H3/b8-5+
InChIKeyFRUVQSPOMIJKDI-VMPITWQZSA-N
MW160.18 g/mol
LogP0.73
Rot. Bonds1

About (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile

(E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile (PubChem CID 162397076) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile.

Molecular Properties

Compound Name(E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile
PubChem CID162397076
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name(E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile
SMILESCC(C)(O)/C(C#CC#N)=C/C#N
InChIInChI=1S/C9H8N2O/c1-9(2,12)8(5-7-11)4-3-6-10/h5,12H,1-2H3/b8-5+
InChIKeyFRUVQSPOMIJKDI-VMPITWQZSA-N
XLogP0.73
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(1-Hydroxy-1-methylethyl)-2-butenedinitrile
CID 131862954
(Z)-2-(2-hydroxypropan-2-yl)but-2-enedinitrile
CID 101397632
4-Hydroxy-3,4-dimethylpent-2-enenitrile
CID 71441732
2-(2-Hydroxypropan-2-yl)but-2-enedinitrile
CID 86241015
(E)-4-hydroxy-3,4-dimethylpent-2-enenitrile
CID 91998744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile?
The IUPAC name of (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile (CID 162397076) is (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile.
What is the SMILES notation for (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile?
The canonical SMILES for (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile is CC(C)(O)/C(C#CC#N)=C/C#N.
What is the InChIKey of (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile?
The InChIKey is FRUVQSPOMIJKDI-VMPITWQZSA-N. The full InChI is InChI=1S/C9H8N2O/c1-9(2,12)8(5-7-11)4-3-6-10/h5,12H,1-2H3/b8-5+.
What are the key properties of (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile?
(E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile has a molecular weight of 160.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxypropan-2-yl)hex-2-en-4-ynedinitrile is sourced from PubChem (CID 162397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).