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

C8O-2 — CID 101203304

IUPAC2-ethynylhex-1-en-3,5-diyn-1-one
SMILES[C-]#CC#CC(=C=O)C#[C-]
InChIInChI=1S/C8O/c1-3-5-6-8(4-2)7-9/q-2
InChIKeyPHSDXMGJVLUMIM-UHFFFAOYSA-N
MW112.09 g/mol
LogP-0.07
Rot. Bonds

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

2-ethynylhex-1-en-3,5-diyn-1-one (PubChem CID 101203304) has the molecular formula C8O-2 and a molecular weight of 112.09 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 CID101203304
Molecular FormulaC8O-2
Molecular Weight112.09 g/mol
Exact Mass112.00
IUPAC Name2-ethynylhex-1-en-3,5-diyn-1-one
SMILES[C-]#CC#CC(=C=O)C#[C-]
InChIInChI=1S/C8O/c1-3-5-6-8(4-2)7-9/q-2
InChIKeyPHSDXMGJVLUMIM-UHFFFAOYSA-N
XLogP-0.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Ethynylpenta-1,2-dien-4-yn-1-one
CID 101203297
2-Ethynylhex-1-en-3,5-diyn-1-one
CID 101203305

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 101203304) 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 PHSDXMGJVLUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8O/c1-3-5-6-8(4-2)7-9/q-2.
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 112.09 g/mol, XLogP of -0.07, 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 101203304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).