(E)-5-hydroxy-5-methyloct-2-enenitrile

C9H15NO — CID 135038339

IUPAC(E)-5-hydroxy-5-methyloct-2-enenitrile
SMILESCCCC(C)(O)C/C=C/C#N
InChIInChI=1S/C9H15NO/c1-3-6-9(2,11)7-4-5-8-10/h4-5,11H,3,6-7H2,1-2H3/b5-4+
InChIKeyVFUMFJUKIFMTSP-SNAWJCMRSA-N
MW153.22 g/mol
LogP2.01
Rot. Bonds4

About (E)-5-hydroxy-5-methyloct-2-enenitrile

(E)-5-hydroxy-5-methyloct-2-enenitrile (PubChem CID 135038339) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-5-hydroxy-5-methyloct-2-enenitrile.

Molecular Properties

Compound Name(E)-5-hydroxy-5-methyloct-2-enenitrile
PubChem CID135038339
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-5-hydroxy-5-methyloct-2-enenitrile
SMILESCCCC(C)(O)C/C=C/C#N
InChIInChI=1S/C9H15NO/c1-3-6-9(2,11)7-4-5-8-10/h4-5,11H,3,6-7H2,1-2H3/b5-4+
InChIKeyVFUMFJUKIFMTSP-SNAWJCMRSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-3,7-dimethyloct-6-enenitrile
CID 20538474
(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile
CID 88773351
(E)-3-hydroxy-3-methylnon-6-enenitrile;propane
CID 164540435
(E,3R)-3-hydroxy-3-methylnon-6-enenitrile
CID 170291570
7-Hydroxy-2,7-dimethylnon-2-enenitrile
CID 173439921
(2S)-2-hydroxy-2-propylpent-4-enenitrile
CID 10725418
1-Hydroxy-6-propan-2-ylcyclohex-3-ene-1-carbonitrile
CID 14275909
(E)-7-hydroxy-4,4,7-trimethyloct-2-enenitrile
CID 102096697
(2Z,5S,6E)-5-hydroxy-5,6-dimethylocta-2,6-dienenitrile
CID 102424511
(2Z,5R,6E)-5-hydroxy-5,6-dimethylocta-2,6-dienenitrile
CID 102424512
(E)-3-hydroxy-3-methylnon-6-enenitrile
CID 164540436

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-5-methyloct-2-enenitrile?
The IUPAC name of (E)-5-hydroxy-5-methyloct-2-enenitrile (CID 135038339) is (E)-5-hydroxy-5-methyloct-2-enenitrile.
What is the SMILES notation for (E)-5-hydroxy-5-methyloct-2-enenitrile?
The canonical SMILES for (E)-5-hydroxy-5-methyloct-2-enenitrile is CCCC(C)(O)C/C=C/C#N.
What is the InChIKey of (E)-5-hydroxy-5-methyloct-2-enenitrile?
The InChIKey is VFUMFJUKIFMTSP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-6-9(2,11)7-4-5-8-10/h4-5,11H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of (E)-5-hydroxy-5-methyloct-2-enenitrile?
(E)-5-hydroxy-5-methyloct-2-enenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-5-methyloct-2-enenitrile is sourced from PubChem (CID 135038339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).