octa-2,4-diynoate

C8H7O2- — CID 5247370

IUPACocta-2,4-diynoate
SMILESCCCC#CC#CC(=O)[O-]
InChIInChI=1S/C8H8O2/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H,9,10)/p-1
InChIKeyXHSPALGTVLZQLW-UHFFFAOYSA-M
MW135.14 g/mol
LogP-0.46
Rot. Bonds1

About octa-2,4-diynoate

octa-2,4-diynoate (PubChem CID 5247370) has the molecular formula C8H7O2- and a molecular weight of 135.14 g/mol. Its IUPAC name is octa-2,4-diynoate.

Molecular Properties

Compound Nameocta-2,4-diynoate
PubChem CID5247370
Molecular FormulaC8H7O2-
Molecular Weight135.14 g/mol
Exact Mass135.05
IUPAC Nameocta-2,4-diynoate
SMILESCCCC#CC#CC(=O)[O-]
InChIInChI=1S/C8H8O2/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H,9,10)/p-1
InChIKeyXHSPALGTVLZQLW-UHFFFAOYSA-M
XLogP-0.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

henicosa-2,4-diynoate
CID 102596615
hexadeca-2,4-diynoate
CID 102596611
hexadeca-4,6,10,12-tetraynoic acid
CID 168864619
2-nona-3,5-diynylpropanedioic acid
CID 139974254
2,2-dimethyloct-4-yn-3-one
CID 14044073
dodeca-5,7-diyn-4-one
CID 125494229
2-hydroxy-2-methyloct-4-yn-3-one
CID 101429118
hex-2-ynethioic S-acid
CID 57208590
zinc bis(octadeca-5,7-diynoate)
CID 21264952
2-(deca-4,6-diynoylamino)ethyl-trimethylazanium
CID 118885282
dodeca-5,7-diynedioate
CID 7019580
silver;ethanol;acetate
CID 162162273

Frequently Asked Questions

What is the IUPAC name of octa-2,4-diynoate?
The IUPAC name of octa-2,4-diynoate (CID 5247370) is octa-2,4-diynoate.
What is the SMILES notation for octa-2,4-diynoate?
The canonical SMILES for octa-2,4-diynoate is CCCC#CC#CC(=O)[O-].
What is the InChIKey of octa-2,4-diynoate?
The InChIKey is XHSPALGTVLZQLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H,9,10)/p-1.
What are the key properties of octa-2,4-diynoate?
octa-2,4-diynoate has a molecular weight of 135.14 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,4-diynoate is sourced from PubChem (CID 5247370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).