oct-7-en-2-yn-4-one

C8H10O — CID 123545269

IUPACoct-7-en-2-yn-4-one
SMILESC=CCCC(=O)C#CC
InChIInChI=1S/C8H10O/c1-3-5-7-8(9)6-4-2/h3H,1,5,7H2,2H3
InChIKeyMXAJMAQJGCKIJX-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds3

About oct-7-en-2-yn-4-one

oct-7-en-2-yn-4-one (PubChem CID 123545269) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is oct-7-en-2-yn-4-one.

Molecular Properties

Compound Nameoct-7-en-2-yn-4-one
PubChem CID123545269
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Nameoct-7-en-2-yn-4-one
SMILESC=CCCC(=O)C#CC
InChIInChI=1S/C8H10O/c1-3-5-7-8(9)6-4-2/h3H,1,5,7H2,2H3
InChIKeyMXAJMAQJGCKIJX-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-7-en-2-yn-4-one?
The IUPAC name of oct-7-en-2-yn-4-one (CID 123545269) is oct-7-en-2-yn-4-one.
What is the SMILES notation for oct-7-en-2-yn-4-one?
The canonical SMILES for oct-7-en-2-yn-4-one is C=CCCC(=O)C#CC.
What is the InChIKey of oct-7-en-2-yn-4-one?
The InChIKey is MXAJMAQJGCKIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-3-5-7-8(9)6-4-2/h3H,1,5,7H2,2H3.
What are the key properties of oct-7-en-2-yn-4-one?
oct-7-en-2-yn-4-one has a molecular weight of 122.17 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-en-2-yn-4-one is sourced from PubChem (CID 123545269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).