(E)-non-2-en-7-yn-4-one

C9H12O — CID 103453391

IUPAC(E)-non-2-en-7-yn-4-one
SMILESCC#CCCC(=O)/C=C/C
InChIInChI=1S/C9H12O/c1-3-5-6-8-9(10)7-4-2/h4,7H,6,8H2,1-2H3/b7-4+
InChIKeyVCNRJDIIKIIPPW-QPJJXVBHSA-N
MW136.19 g/mol
LogP1.94
Rot. Bonds3

About (E)-non-2-en-7-yn-4-one

(E)-non-2-en-7-yn-4-one (PubChem CID 103453391) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (E)-non-2-en-7-yn-4-one.

Molecular Properties

Compound Name(E)-non-2-en-7-yn-4-one
PubChem CID103453391
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(E)-non-2-en-7-yn-4-one
SMILESCC#CCCC(=O)/C=C/C
InChIInChI=1S/C9H12O/c1-3-5-6-8-9(10)7-4-2/h4,7H,6,8H2,1-2H3/b7-4+
InChIKeyVCNRJDIIKIIPPW-QPJJXVBHSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-non-2-en-7-yn-4-one 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)-non-2-en-7-yn-4-one?
The IUPAC name of (E)-non-2-en-7-yn-4-one (CID 103453391) is (E)-non-2-en-7-yn-4-one.
What is the SMILES notation for (E)-non-2-en-7-yn-4-one?
The canonical SMILES for (E)-non-2-en-7-yn-4-one is CC#CCCC(=O)/C=C/C.
What is the InChIKey of (E)-non-2-en-7-yn-4-one?
The InChIKey is VCNRJDIIKIIPPW-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H12O/c1-3-5-6-8-9(10)7-4-2/h4,7H,6,8H2,1-2H3/b7-4+.
What are the key properties of (E)-non-2-en-7-yn-4-one?
(E)-non-2-en-7-yn-4-one has a molecular weight of 136.19 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-non-2-en-7-yn-4-one is sourced from PubChem (CID 103453391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).