3-ethynylpenta-1,2-dien-4-yn-1-one

C7O-2 — CID 101203297

IUPAC3-ethynylpenta-1,2-dien-4-yn-1-one
SMILES[C-]#CC(=C=C=O)C#[C-]
InChIInChI=1S/C7O/c1-3-7(4-2)5-6-8/q-2
InChIKeyZLWAIOKPYWFBFO-UHFFFAOYSA-N
MW100.08 g/mol
LogP0.08
Rot. Bonds

About 3-ethynylpenta-1,2-dien-4-yn-1-one

3-ethynylpenta-1,2-dien-4-yn-1-one (PubChem CID 101203297) has the molecular formula C7O-2 and a molecular weight of 100.08 g/mol. Its IUPAC name is 3-ethynylpenta-1,2-dien-4-yn-1-one.

Molecular Properties

Compound Name3-ethynylpenta-1,2-dien-4-yn-1-one
PubChem CID101203297
Molecular FormulaC7O-2
Molecular Weight100.08 g/mol
Exact Mass100.00
IUPAC Name3-ethynylpenta-1,2-dien-4-yn-1-one
SMILES[C-]#CC(=C=C=O)C#[C-]
InChIInChI=1S/C7O/c1-3-7(4-2)5-6-8/q-2
InChIKeyZLWAIOKPYWFBFO-UHFFFAOYSA-N
XLogP0.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of 3-ethynylpenta-1,2-dien-4-yn-1-one?
The IUPAC name of 3-ethynylpenta-1,2-dien-4-yn-1-one (CID 101203297) is 3-ethynylpenta-1,2-dien-4-yn-1-one.
What is the SMILES notation for 3-ethynylpenta-1,2-dien-4-yn-1-one?
The canonical SMILES for 3-ethynylpenta-1,2-dien-4-yn-1-one is [C-]#CC(=C=C=O)C#[C-].
What is the InChIKey of 3-ethynylpenta-1,2-dien-4-yn-1-one?
The InChIKey is ZLWAIOKPYWFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7O/c1-3-7(4-2)5-6-8/q-2.
What are the key properties of 3-ethynylpenta-1,2-dien-4-yn-1-one?
3-ethynylpenta-1,2-dien-4-yn-1-one has a molecular weight of 100.08 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylpenta-1,2-dien-4-yn-1-one is sourced from PubChem (CID 101203297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).