non-8-en-5-yn-2-one

C9H12O — CID 45085461

IUPACnon-8-en-5-yn-2-one
SMILESC=CCC#CCCC(C)=O
InChIInChI=1S/C9H12O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4,7-8H2,2H3
InChIKeyYFVPCRSIXDSVBD-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.94
Rot. Bonds3

About non-8-en-5-yn-2-one

non-8-en-5-yn-2-one (PubChem CID 45085461) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is non-8-en-5-yn-2-one.

Molecular Properties

Compound Namenon-8-en-5-yn-2-one
PubChem CID45085461
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namenon-8-en-5-yn-2-one
SMILESC=CCC#CCCC(C)=O
InChIInChI=1S/C9H12O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4,7-8H2,2H3
InChIKeyYFVPCRSIXDSVBD-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of non-8-en-5-yn-2-one?
The IUPAC name of non-8-en-5-yn-2-one (CID 45085461) is non-8-en-5-yn-2-one.
What is the SMILES notation for non-8-en-5-yn-2-one?
The canonical SMILES for non-8-en-5-yn-2-one is C=CCC#CCCC(C)=O.
What is the InChIKey of non-8-en-5-yn-2-one?
The InChIKey is YFVPCRSIXDSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4,7-8H2,2H3.
What are the key properties of non-8-en-5-yn-2-one?
non-8-en-5-yn-2-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 non-8-en-5-yn-2-one is sourced from PubChem (CID 45085461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).