3-but-3-ynylcyclopentene

C9H12 — CID 11446313

IUPAC3-but-3-ynylcyclopentene
SMILESC#CCCC1C=CCC1
InChIInChI=1S/C9H12/c1-2-3-6-9-7-4-5-8-9/h1,4,7,9H,3,5-6,8H2
InChIKeyHREQCPKBENFQLB-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.37
Rot. Bonds2

About 3-but-3-ynylcyclopentene

3-but-3-ynylcyclopentene (PubChem CID 11446313) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 3-but-3-ynylcyclopentene.

Molecular Properties

Compound Name3-but-3-ynylcyclopentene
PubChem CID11446313
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name3-but-3-ynylcyclopentene
SMILESC#CCCC1C=CCC1
InChIInChI=1S/C9H12/c1-2-3-6-9-7-4-5-8-9/h1,4,7,9H,3,5-6,8H2
InChIKeyHREQCPKBENFQLB-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.37
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-but-3-ynylcyclopentene?
The IUPAC name of 3-but-3-ynylcyclopentene (CID 11446313) is 3-but-3-ynylcyclopentene.
What is the SMILES notation for 3-but-3-ynylcyclopentene?
The canonical SMILES for 3-but-3-ynylcyclopentene is C#CCCC1C=CCC1.
What is the InChIKey of 3-but-3-ynylcyclopentene?
The InChIKey is HREQCPKBENFQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-2-3-6-9-7-4-5-8-9/h1,4,7,9H,3,5-6,8H2.
What are the key properties of 3-but-3-ynylcyclopentene?
3-but-3-ynylcyclopentene has a molecular weight of 120.19 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynylcyclopentene is sourced from PubChem (CID 11446313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).