(E)-5-oxooct-6-enenitrile

C8H11NO — CID 11423627

IUPAC(E)-5-oxooct-6-enenitrile
SMILESC/C=C/C(=O)CCCC#N
InChIInChI=1S/C8H11NO/c1-2-5-8(10)6-3-4-7-9/h2,5H,3-4,6H2,1H3/b5-2+
InChIKeyNGUVRPAKDQEBHZ-GORDUTHDSA-N
MW137.18 g/mol
LogP1.83
Rot. Bonds4

About (E)-5-oxooct-6-enenitrile

(E)-5-oxooct-6-enenitrile (PubChem CID 11423627) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (E)-5-oxooct-6-enenitrile.

Molecular Properties

Compound Name(E)-5-oxooct-6-enenitrile
PubChem CID11423627
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(E)-5-oxooct-6-enenitrile
SMILESC/C=C/C(=O)CCCC#N
InChIInChI=1S/C8H11NO/c1-2-5-8(10)6-3-4-7-9/h2,5H,3-4,6H2,1H3/b5-2+
InChIKeyNGUVRPAKDQEBHZ-GORDUTHDSA-N
XLogP1.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.83
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)-5-oxooct-6-enenitrile?
The IUPAC name of (E)-5-oxooct-6-enenitrile (CID 11423627) is (E)-5-oxooct-6-enenitrile.
What is the SMILES notation for (E)-5-oxooct-6-enenitrile?
The canonical SMILES for (E)-5-oxooct-6-enenitrile is C/C=C/C(=O)CCCC#N.
What is the InChIKey of (E)-5-oxooct-6-enenitrile?
The InChIKey is NGUVRPAKDQEBHZ-GORDUTHDSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-5-8(10)6-3-4-7-9/h2,5H,3-4,6H2,1H3/b5-2+.
What are the key properties of (E)-5-oxooct-6-enenitrile?
(E)-5-oxooct-6-enenitrile has a molecular weight of 137.18 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-oxooct-6-enenitrile is sourced from PubChem (CID 11423627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).