8-hydroxyocta-3,6-diynenitrile

C8H7NO — CID 170457155

IUPAC8-hydroxyocta-3,6-diynenitrile
SMILESN#CCC#CCC#CCO
InChIInChI=1S/C8H7NO/c9-7-5-3-1-2-4-6-8-10/h10H,2,5,8H2
InChIKeyCXAPJCMZFNNUMA-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.29
Rot. Bonds

About 8-hydroxyocta-3,6-diynenitrile

8-hydroxyocta-3,6-diynenitrile (PubChem CID 170457155) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 8-hydroxyocta-3,6-diynenitrile.

Molecular Properties

Compound Name8-hydroxyocta-3,6-diynenitrile
PubChem CID170457155
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name8-hydroxyocta-3,6-diynenitrile
SMILESN#CCC#CCC#CCO
InChIInChI=1S/C8H7NO/c9-7-5-3-1-2-4-6-8-10/h10H,2,5,8H2
InChIKeyCXAPJCMZFNNUMA-UHFFFAOYSA-N
XLogP0.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxyocta-3,6-diynenitrile?
The IUPAC name of 8-hydroxyocta-3,6-diynenitrile (CID 170457155) is 8-hydroxyocta-3,6-diynenitrile.
What is the SMILES notation for 8-hydroxyocta-3,6-diynenitrile?
The canonical SMILES for 8-hydroxyocta-3,6-diynenitrile is N#CCC#CCC#CCO.
What is the InChIKey of 8-hydroxyocta-3,6-diynenitrile?
The InChIKey is CXAPJCMZFNNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c9-7-5-3-1-2-4-6-8-10/h10H,2,5,8H2.
What are the key properties of 8-hydroxyocta-3,6-diynenitrile?
8-hydroxyocta-3,6-diynenitrile has a molecular weight of 133.15 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyocta-3,6-diynenitrile is sourced from PubChem (CID 170457155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).