2-but-1-ynylcyclopenta-1,3-diene

C9H10 — CID 90728546

IUPAC2-but-1-ynylcyclopenta-1,3-diene
SMILESCCC#CC1=CCC=C1
InChIInChI=1S/C9H10/c1-2-3-6-9-7-4-5-8-9/h4,7-8H,2,5H2,1H3
InChIKeyFFNKLSKMWJXSNG-UHFFFAOYSA-N
MW118.18 g/mol
LogP2.29
Rot. Bonds

About 2-but-1-ynylcyclopenta-1,3-diene

2-but-1-ynylcyclopenta-1,3-diene (PubChem CID 90728546) has the molecular formula C9H10 and a molecular weight of 118.18 g/mol. Its IUPAC name is 2-but-1-ynylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-but-1-ynylcyclopenta-1,3-diene
PubChem CID90728546
Molecular FormulaC9H10
Molecular Weight118.18 g/mol
Exact Mass118.08
IUPAC Name2-but-1-ynylcyclopenta-1,3-diene
SMILESCCC#CC1=CCC=C1
InChIInChI=1S/C9H10/c1-2-3-6-9-7-4-5-8-9/h4,7-8H,2,5H2,1H3
InChIKeyFFNKLSKMWJXSNG-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynylcyclopenta-1,3-diene?
The IUPAC name of 2-but-1-ynylcyclopenta-1,3-diene (CID 90728546) is 2-but-1-ynylcyclopenta-1,3-diene.
What is the SMILES notation for 2-but-1-ynylcyclopenta-1,3-diene?
The canonical SMILES for 2-but-1-ynylcyclopenta-1,3-diene is CCC#CC1=CCC=C1.
What is the InChIKey of 2-but-1-ynylcyclopenta-1,3-diene?
The InChIKey is FFNKLSKMWJXSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10/c1-2-3-6-9-7-4-5-8-9/h4,7-8H,2,5H2,1H3.
What are the key properties of 2-but-1-ynylcyclopenta-1,3-diene?
2-but-1-ynylcyclopenta-1,3-diene has a molecular weight of 118.18 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynylcyclopenta-1,3-diene is sourced from PubChem (CID 90728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).