(2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile

C10H13NO — CID 146222936

IUPAC(2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile
SMILESC=C/C(C#N)=C\CC=CCCO
InChIInChI=1S/C10H13NO/c1-2-10(9-11)7-5-3-4-6-8-12/h2-4,7,12H,1,5-6,8H2/b4-3?,10-7+
InChIKeyQQIVDTWXQHTZQM-GIWJSWBTSA-N
MW163.22 g/mol
LogP1.95
Rot. Bonds5

About (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile

(2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile (PubChem CID 146222936) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile.

Molecular Properties

Compound Name(2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile
PubChem CID146222936
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile
SMILESC=C/C(C#N)=C\CC=CCCO
InChIInChI=1S/C10H13NO/c1-2-10(9-11)7-5-3-4-6-8-12/h2-4,7,12H,1,5-6,8H2/b4-3?,10-7+
InChIKeyQQIVDTWXQHTZQM-GIWJSWBTSA-N
XLogP1.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile?
The IUPAC name of (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile (CID 146222936) is (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile.
What is the SMILES notation for (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile?
The canonical SMILES for (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile is C=C/C(C#N)=C\CC=CCCO.
What is the InChIKey of (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile?
The InChIKey is QQIVDTWXQHTZQM-GIWJSWBTSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-10(9-11)7-5-3-4-6-8-12/h2-4,7,12H,1,5-6,8H2/b4-3?,10-7+.
What are the key properties of (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile?
(2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenyl-8-hydroxyocta-2,5-dienenitrile is sourced from PubChem (CID 146222936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).