3-ethynylpenta-1,4-diene

C7H8 — CID 54236240

IUPAC3-ethynylpenta-1,4-diene
SMILESC#CC(C=C)C=C
InChIInChI=1S/C7H8/c1-4-7(5-2)6-3/h1,5-7H,2-3H2
InChIKeyQXBOODAVERWUBJ-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.61
Rot. Bonds2

About 3-ethynylpenta-1,4-diene

3-ethynylpenta-1,4-diene (PubChem CID 54236240) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 3-ethynylpenta-1,4-diene.

Molecular Properties

Compound Name3-ethynylpenta-1,4-diene
PubChem CID54236240
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name3-ethynylpenta-1,4-diene
SMILESC#CC(C=C)C=C
InChIInChI=1S/C7H8/c1-4-7(5-2)6-3/h1,5-7H,2-3H2
InChIKeyQXBOODAVERWUBJ-UHFFFAOYSA-N
XLogP1.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-1,4-diene?
The IUPAC name of 3-ethynylpenta-1,4-diene (CID 54236240) is 3-ethynylpenta-1,4-diene.
What is the SMILES notation for 3-ethynylpenta-1,4-diene?
The canonical SMILES for 3-ethynylpenta-1,4-diene is C#CC(C=C)C=C.
What is the InChIKey of 3-ethynylpenta-1,4-diene?
The InChIKey is QXBOODAVERWUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-7(5-2)6-3/h1,5-7H,2-3H2.
What are the key properties of 3-ethynylpenta-1,4-diene?
3-ethynylpenta-1,4-diene has a molecular weight of 92.14 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylpenta-1,4-diene is sourced from PubChem (CID 54236240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).