nona-1,8-diyne-4,6-dione

C9H8O2 — CID 88862196

IUPACnona-1,8-diyne-4,6-dione
SMILESC#CCC(=O)CC(=O)CC#C
InChIInChI=1S/C9H8O2/c1-3-5-8(10)7-9(11)6-4-2/h1-2H,5-7H2
InChIKeyKJTHVNSGGGQLGH-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.56
Rot. Bonds4

About nona-1,8-diyne-4,6-dione

nona-1,8-diyne-4,6-dione (PubChem CID 88862196) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is nona-1,8-diyne-4,6-dione.

Molecular Properties

Compound Namenona-1,8-diyne-4,6-dione
PubChem CID88862196
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Namenona-1,8-diyne-4,6-dione
SMILESC#CCC(=O)CC(=O)CC#C
InChIInChI=1S/C9H8O2/c1-3-5-8(10)7-9(11)6-4-2/h1-2H,5-7H2
InChIKeyKJTHVNSGGGQLGH-UHFFFAOYSA-N
XLogP0.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nona-1,8-diyne-4,6-dione?
The IUPAC name of nona-1,8-diyne-4,6-dione (CID 88862196) is nona-1,8-diyne-4,6-dione.
What is the SMILES notation for nona-1,8-diyne-4,6-dione?
The canonical SMILES for nona-1,8-diyne-4,6-dione is C#CCC(=O)CC(=O)CC#C.
What is the InChIKey of nona-1,8-diyne-4,6-dione?
The InChIKey is KJTHVNSGGGQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-3-5-8(10)7-9(11)6-4-2/h1-2H,5-7H2.
What are the key properties of nona-1,8-diyne-4,6-dione?
nona-1,8-diyne-4,6-dione has a molecular weight of 148.16 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,8-diyne-4,6-dione is sourced from PubChem (CID 88862196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).