(E)-5-hydroperoxy-5-methylhex-3-enenitrile

C7H11NO2 — CID 25208976

IUPAC(E)-5-hydroperoxy-5-methylhex-3-enenitrile
SMILESCC(C)(/C=C/CC#N)OO
InChIInChI=1S/C7H11NO2/c1-7(2,10-9)5-3-4-6-8/h3,5,9H,4H2,1-2H3/b5-3+
InChIKeyAHUOMLYYGOCZPZ-HWKANZROSA-N
MW141.17 g/mol
LogP1.72
Rot. Bonds3

About (E)-5-hydroperoxy-5-methylhex-3-enenitrile

(E)-5-hydroperoxy-5-methylhex-3-enenitrile (PubChem CID 25208976) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (E)-5-hydroperoxy-5-methylhex-3-enenitrile.

Molecular Properties

Compound Name(E)-5-hydroperoxy-5-methylhex-3-enenitrile
PubChem CID25208976
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(E)-5-hydroperoxy-5-methylhex-3-enenitrile
SMILESCC(C)(/C=C/CC#N)OO
InChIInChI=1S/C7H11NO2/c1-7(2,10-9)5-3-4-6-8/h3,5,9H,4H2,1-2H3/b5-3+
InChIKeyAHUOMLYYGOCZPZ-HWKANZROSA-N
XLogP1.72
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-2-hydroxy-2-methylhept-3-enenitrile
CID 134963677
(E,2R)-2-hydroxy-2-methylpent-3-enenitrile
CID 10772945
2-Hydroxy-2,4-dimethylpent-3-enenitrile
CID 66180051
(E,2S)-2-hydroxy-2-methylhept-3-enenitrile
CID 101857669

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroperoxy-5-methylhex-3-enenitrile?
The IUPAC name of (E)-5-hydroperoxy-5-methylhex-3-enenitrile (CID 25208976) is (E)-5-hydroperoxy-5-methylhex-3-enenitrile.
What is the SMILES notation for (E)-5-hydroperoxy-5-methylhex-3-enenitrile?
The canonical SMILES for (E)-5-hydroperoxy-5-methylhex-3-enenitrile is CC(C)(/C=C/CC#N)OO.
What is the InChIKey of (E)-5-hydroperoxy-5-methylhex-3-enenitrile?
The InChIKey is AHUOMLYYGOCZPZ-HWKANZROSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(2,10-9)5-3-4-6-8/h3,5,9H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-5-hydroperoxy-5-methylhex-3-enenitrile?
(E)-5-hydroperoxy-5-methylhex-3-enenitrile has a molecular weight of 141.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroperoxy-5-methylhex-3-enenitrile is sourced from PubChem (CID 25208976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).