(E)-3-hydroxyoct-4-enenitrile

C8H13NO — CID 13413804

IUPAC(E)-3-hydroxyoct-4-enenitrile
SMILESCCC/C=C/C(O)CC#N
InChIInChI=1S/C8H13NO/c1-2-3-4-5-8(10)6-7-9/h4-5,8,10H,2-3,6H2,1H3/b5-4+
InChIKeyLEHBNZAFCBRGAI-SNAWJCMRSA-N
MW139.20 g/mol
LogP1.62
Rot. Bonds4

About (E)-3-hydroxyoct-4-enenitrile

(E)-3-hydroxyoct-4-enenitrile (PubChem CID 13413804) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-hydroxyoct-4-enenitrile.

Molecular Properties

Compound Name(E)-3-hydroxyoct-4-enenitrile
PubChem CID13413804
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-hydroxyoct-4-enenitrile
SMILESCCC/C=C/C(O)CC#N
InChIInChI=1S/C8H13NO/c1-2-3-4-5-8(10)6-7-9/h4-5,8,10H,2-3,6H2,1H3/b5-4+
InChIKeyLEHBNZAFCBRGAI-SNAWJCMRSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-hydroxyoct-4-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxyoct-4-enenitrile?
The IUPAC name of (E)-3-hydroxyoct-4-enenitrile (CID 13413804) is (E)-3-hydroxyoct-4-enenitrile.
What is the SMILES notation for (E)-3-hydroxyoct-4-enenitrile?
The canonical SMILES for (E)-3-hydroxyoct-4-enenitrile is CCC/C=C/C(O)CC#N.
What is the InChIKey of (E)-3-hydroxyoct-4-enenitrile?
The InChIKey is LEHBNZAFCBRGAI-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-3-4-5-8(10)6-7-9/h4-5,8,10H,2-3,6H2,1H3/b5-4+.
What are the key properties of (E)-3-hydroxyoct-4-enenitrile?
(E)-3-hydroxyoct-4-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxyoct-4-enenitrile is sourced from PubChem (CID 13413804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).