(E)-8-oxo-8-phenyloct-6-enenitrile

C14H15NO — CID 11321833

IUPAC(E)-8-oxo-8-phenyloct-6-enenitrile
SMILESN#CCCCC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C14H15NO/c15-12-8-3-1-2-7-11-14(16)13-9-5-4-6-10-13/h4-7,9-11H,1-3,8H2/b11-7+
InChIKeyNGUJWOCTMQJRPJ-YRNVUSSQSA-N
MW213.28 g/mol
LogP3.51
Rot. Bonds6

About (E)-8-oxo-8-phenyloct-6-enenitrile

(E)-8-oxo-8-phenyloct-6-enenitrile (PubChem CID 11321833) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-8-oxo-8-phenyloct-6-enenitrile.

Molecular Properties

Compound Name(E)-8-oxo-8-phenyloct-6-enenitrile
PubChem CID11321833
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(E)-8-oxo-8-phenyloct-6-enenitrile
SMILESN#CCCCC/C=C/C(=O)c1ccccc1
InChIInChI=1S/C14H15NO/c15-12-8-3-1-2-7-11-14(16)13-9-5-4-6-10-13/h4-7,9-11H,1-3,8H2/b11-7+
InChIKeyNGUJWOCTMQJRPJ-YRNVUSSQSA-N
XLogP3.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-oxo-8-phenyloct-6-enenitrile?
The IUPAC name of (E)-8-oxo-8-phenyloct-6-enenitrile (CID 11321833) is (E)-8-oxo-8-phenyloct-6-enenitrile.
What is the SMILES notation for (E)-8-oxo-8-phenyloct-6-enenitrile?
The canonical SMILES for (E)-8-oxo-8-phenyloct-6-enenitrile is N#CCCCC/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-8-oxo-8-phenyloct-6-enenitrile?
The InChIKey is NGUJWOCTMQJRPJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H15NO/c15-12-8-3-1-2-7-11-14(16)13-9-5-4-6-10-13/h4-7,9-11H,1-3,8H2/b11-7+.
What are the key properties of (E)-8-oxo-8-phenyloct-6-enenitrile?
(E)-8-oxo-8-phenyloct-6-enenitrile has a molecular weight of 213.28 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-oxo-8-phenyloct-6-enenitrile is sourced from PubChem (CID 11321833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).