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

C7H2O — CID 101203298

IUPAC3-ethynylpenta-1,2-dien-4-yn-1-one
SMILESC#CC(=C=C=O)C#C
InChIInChI=1S/C7H2O/c1-3-7(4-2)5-6-8/h1-2H
InChIKeyULFKLLRHBQPURW-UHFFFAOYSA-N
MW102.09 g/mol
LogP0.17
Rot. Bonds

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

3-ethynylpenta-1,2-dien-4-yn-1-one (PubChem CID 101203298) has the molecular formula C7H2O and a molecular weight of 102.09 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 CID101203298
Molecular FormulaC7H2O
Molecular Weight102.09 g/mol
Exact Mass102.01
IUPAC Name3-ethynylpenta-1,2-dien-4-yn-1-one
SMILESC#CC(=C=C=O)C#C
InChIInChI=1S/C7H2O/c1-3-7(4-2)5-6-8/h1-2H
InChIKeyULFKLLRHBQPURW-UHFFFAOYSA-N
XLogP0.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 50.17
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 3-ethynylpenta-1,2-dien-4-yn-1-one?
The IUPAC name of 3-ethynylpenta-1,2-dien-4-yn-1-one (CID 101203298) 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 ULFKLLRHBQPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2O/c1-3-7(4-2)5-6-8/h1-2H.
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 102.09 g/mol, XLogP of 0.17, 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 101203298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).