octa-5,7-dienenitrile

C8H11N — CID 71403851

IUPACocta-5,7-dienenitrile
SMILESC=CC=CCCCC#N
InChIInChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h2-4H,1,5-7H2
InChIKeyBVOWBNISLVCXSP-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.42
Rot. Bonds4

About octa-5,7-dienenitrile

octa-5,7-dienenitrile (PubChem CID 71403851) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is octa-5,7-dienenitrile.

Molecular Properties

Compound Nameocta-5,7-dienenitrile
PubChem CID71403851
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Nameocta-5,7-dienenitrile
SMILESC=CC=CCCCC#N
InChIInChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h2-4H,1,5-7H2
InChIKeyBVOWBNISLVCXSP-UHFFFAOYSA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octa-5,7-dienenitrile?
The IUPAC name of octa-5,7-dienenitrile (CID 71403851) is octa-5,7-dienenitrile.
What is the SMILES notation for octa-5,7-dienenitrile?
The canonical SMILES for octa-5,7-dienenitrile is C=CC=CCCCC#N.
What is the InChIKey of octa-5,7-dienenitrile?
The InChIKey is BVOWBNISLVCXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h2-4H,1,5-7H2.
What are the key properties of octa-5,7-dienenitrile?
octa-5,7-dienenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-5,7-dienenitrile is sourced from PubChem (CID 71403851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).