2-prop-1-ynylcyclopenta-1,3-diene

C8H8 — CID 20777511

IUPAC2-prop-1-ynylcyclopenta-1,3-diene
SMILESCC#CC1=CCC=C1
InChIInChI=1S/C8H8/c1-2-5-8-6-3-4-7-8/h3,6-7H,4H2,1H3
InChIKeyJQQXUUWLSNTIPQ-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.90
Rot. Bonds

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

2-prop-1-ynylcyclopenta-1,3-diene (PubChem CID 20777511) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is 2-prop-1-ynylcyclopenta-1,3-diene.

Molecular Properties

Compound Name2-prop-1-ynylcyclopenta-1,3-diene
PubChem CID20777511
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name2-prop-1-ynylcyclopenta-1,3-diene
SMILESCC#CC1=CCC=C1
InChIInChI=1S/C8H8/c1-2-5-8-6-3-4-7-8/h3,6-7H,4H2,1H3
InChIKeyJQQXUUWLSNTIPQ-UHFFFAOYSA-N
XLogP1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.90
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-prop-1-ynylcyclopenta-1,3-diene?
The IUPAC name of 2-prop-1-ynylcyclopenta-1,3-diene (CID 20777511) is 2-prop-1-ynylcyclopenta-1,3-diene.
What is the SMILES notation for 2-prop-1-ynylcyclopenta-1,3-diene?
The canonical SMILES for 2-prop-1-ynylcyclopenta-1,3-diene is CC#CC1=CCC=C1.
What is the InChIKey of 2-prop-1-ynylcyclopenta-1,3-diene?
The InChIKey is JQQXUUWLSNTIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-2-5-8-6-3-4-7-8/h3,6-7H,4H2,1H3.
What are the key properties of 2-prop-1-ynylcyclopenta-1,3-diene?
2-prop-1-ynylcyclopenta-1,3-diene has a molecular weight of 104.15 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylcyclopenta-1,3-diene is sourced from PubChem (CID 20777511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).