octa-3,5-diyne-2,7-dione

C8H6O2 — CID 45085430

IUPACocta-3,5-diyne-2,7-dione
SMILESCC(=O)C#CC#CC(C)=O
InChIInChI=1S/C8H6O2/c1-7(9)5-3-4-6-8(2)10/h1-2H3
InChIKeyGNIPZQAYKNGALN-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.17
Rot. Bonds

About octa-3,5-diyne-2,7-dione

octa-3,5-diyne-2,7-dione (PubChem CID 45085430) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is octa-3,5-diyne-2,7-dione.

Molecular Properties

Compound Nameocta-3,5-diyne-2,7-dione
PubChem CID45085430
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Nameocta-3,5-diyne-2,7-dione
SMILESCC(=O)C#CC#CC(C)=O
InChIInChI=1S/C8H6O2/c1-7(9)5-3-4-6-8(2)10/h1-2H3
InChIKeyGNIPZQAYKNGALN-UHFFFAOYSA-N
XLogP0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11412356
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5-(dimethylamino)pent-3-yn-2-one
CID 129178345
sodium;dioxouranium(2+);triacetate
CID 22989114
9-fluoronona-4,6,8-triyne-2,3-dione
CID 59660639
acetyl fluoride;hydrochloride
CID 157205007
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Frequently Asked Questions

What is the IUPAC name of octa-3,5-diyne-2,7-dione?
The IUPAC name of octa-3,5-diyne-2,7-dione (CID 45085430) is octa-3,5-diyne-2,7-dione.
What is the SMILES notation for octa-3,5-diyne-2,7-dione?
The canonical SMILES for octa-3,5-diyne-2,7-dione is CC(=O)C#CC#CC(C)=O.
What is the InChIKey of octa-3,5-diyne-2,7-dione?
The InChIKey is GNIPZQAYKNGALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c1-7(9)5-3-4-6-8(2)10/h1-2H3.
What are the key properties of octa-3,5-diyne-2,7-dione?
octa-3,5-diyne-2,7-dione has a molecular weight of 134.13 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-3,5-diyne-2,7-dione is sourced from PubChem (CID 45085430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).