(E)-7-oxo-4-propan-2-yloct-5-enenitrile

C11H17NO — CID 14565826

IUPAC(E)-7-oxo-4-propan-2-yloct-5-enenitrile
SMILESCC(=O)/C=C/C(CCC#N)C(C)C
InChIInChI=1S/C11H17NO/c1-9(2)11(5-4-8-12)7-6-10(3)13/h6-7,9,11H,4-5H2,1-3H3/b7-6+
InChIKeyPSCBLGYZDXBAEQ-VOTSOKGWSA-N
MW179.26 g/mol
LogP2.71
Rot. Bonds5

About (E)-7-oxo-4-propan-2-yloct-5-enenitrile

(E)-7-oxo-4-propan-2-yloct-5-enenitrile (PubChem CID 14565826) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (E)-7-oxo-4-propan-2-yloct-5-enenitrile.

Molecular Properties

Compound Name(E)-7-oxo-4-propan-2-yloct-5-enenitrile
PubChem CID14565826
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(E)-7-oxo-4-propan-2-yloct-5-enenitrile
SMILESCC(=O)/C=C/C(CCC#N)C(C)C
InChIInChI=1S/C11H17NO/c1-9(2)11(5-4-8-12)7-6-10(3)13/h6-7,9,11H,4-5H2,1-3H3/b7-6+
InChIKeyPSCBLGYZDXBAEQ-VOTSOKGWSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-7-oxo-4-propan-2-yloct-5-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-7-oxo-4-propan-2-yloct-5-enenitrile?
The IUPAC name of (E)-7-oxo-4-propan-2-yloct-5-enenitrile (CID 14565826) is (E)-7-oxo-4-propan-2-yloct-5-enenitrile.
What is the SMILES notation for (E)-7-oxo-4-propan-2-yloct-5-enenitrile?
The canonical SMILES for (E)-7-oxo-4-propan-2-yloct-5-enenitrile is CC(=O)/C=C/C(CCC#N)C(C)C.
What is the InChIKey of (E)-7-oxo-4-propan-2-yloct-5-enenitrile?
The InChIKey is PSCBLGYZDXBAEQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)11(5-4-8-12)7-6-10(3)13/h6-7,9,11H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-7-oxo-4-propan-2-yloct-5-enenitrile?
(E)-7-oxo-4-propan-2-yloct-5-enenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-oxo-4-propan-2-yloct-5-enenitrile is sourced from PubChem (CID 14565826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).