2-ethynylhex-1-en-3,5-diyn-1-one

C8H2O — CID 101203305

IUPAC2-ethynylhex-1-en-3,5-diyn-1-one
SMILESC#CC#CC(=C=O)C#C
InChIInChI=1S/C8H2O/c1-3-5-6-8(4-2)7-9/h1-2H
InChIKeySTJDQBPFBGIMOL-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.01
Rot. Bonds

About 2-ethynylhex-1-en-3,5-diyn-1-one

2-ethynylhex-1-en-3,5-diyn-1-one (PubChem CID 101203305) has the molecular formula C8H2O and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-ethynylhex-1-en-3,5-diyn-1-one.

Molecular Properties

Compound Name2-ethynylhex-1-en-3,5-diyn-1-one
PubChem CID101203305
Molecular FormulaC8H2O
Molecular Weight114.10 g/mol
Exact Mass114.01
IUPAC Name2-ethynylhex-1-en-3,5-diyn-1-one
SMILESC#CC#CC(=C=O)C#C
InChIInChI=1S/C8H2O/c1-3-5-6-8(4-2)7-9/h1-2H
InChIKeySTJDQBPFBGIMOL-UHFFFAOYSA-N
XLogP0.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynylhex-1-en-3,5-diyn-1-one?
The IUPAC name of 2-ethynylhex-1-en-3,5-diyn-1-one (CID 101203305) is 2-ethynylhex-1-en-3,5-diyn-1-one.
What is the SMILES notation for 2-ethynylhex-1-en-3,5-diyn-1-one?
The canonical SMILES for 2-ethynylhex-1-en-3,5-diyn-1-one is C#CC#CC(=C=O)C#C.
What is the InChIKey of 2-ethynylhex-1-en-3,5-diyn-1-one?
The InChIKey is STJDQBPFBGIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2O/c1-3-5-6-8(4-2)7-9/h1-2H.
What are the key properties of 2-ethynylhex-1-en-3,5-diyn-1-one?
2-ethynylhex-1-en-3,5-diyn-1-one has a molecular weight of 114.10 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylhex-1-en-3,5-diyn-1-one is sourced from PubChem (CID 101203305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).