3-ethynylpenta-1,3-diene

C7H8 — CID 57064571

IUPAC3-ethynylpenta-1,3-diene
SMILESC#CC(C=C)=CC
InChIInChI=1S/C7H8/c1-4-7(5-2)6-3/h1,5-6H,2H2,3H3
InChIKeyKRMBPFCUENQVLM-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.75
Rot. Bonds1

About 3-ethynylpenta-1,3-diene

3-ethynylpenta-1,3-diene (PubChem CID 57064571) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 3-ethynylpenta-1,3-diene.

Molecular Properties

Compound Name3-ethynylpenta-1,3-diene
PubChem CID57064571
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name3-ethynylpenta-1,3-diene
SMILESC#CC(C=C)=CC
InChIInChI=1S/C7H8/c1-4-7(5-2)6-3/h1,5-6H,2H2,3H3
InChIKeyKRMBPFCUENQVLM-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-ethynylpenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynylpenta-1,3-diene?
The IUPAC name of 3-ethynylpenta-1,3-diene (CID 57064571) is 3-ethynylpenta-1,3-diene.
What is the SMILES notation for 3-ethynylpenta-1,3-diene?
The canonical SMILES for 3-ethynylpenta-1,3-diene is C#CC(C=C)=CC.
What is the InChIKey of 3-ethynylpenta-1,3-diene?
The InChIKey is KRMBPFCUENQVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-7(5-2)6-3/h1,5-6H,2H2,3H3.
What are the key properties of 3-ethynylpenta-1,3-diene?
3-ethynylpenta-1,3-diene has a molecular weight of 92.14 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylpenta-1,3-diene is sourced from PubChem (CID 57064571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).