3-cyclopenta-2,4-dien-1-ylprop-2-ynal

C8H6O — CID 15505859

IUPAC3-cyclopenta-2,4-dien-1-ylprop-2-ynal
SMILESO=CC#CC1C=CC=C1
InChIInChI=1S/C8H6O/c9-7-3-6-8-4-1-2-5-8/h1-2,4-5,7-8H
InChIKeyMUVCCVFDFQGZCZ-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.93
Rot. Bonds

About 3-cyclopenta-2,4-dien-1-ylprop-2-ynal

3-cyclopenta-2,4-dien-1-ylprop-2-ynal (PubChem CID 15505859) has the molecular formula C8H6O and a molecular weight of 118.13 g/mol. Its IUPAC name is 3-cyclopenta-2,4-dien-1-ylprop-2-ynal.

Molecular Properties

Compound Name3-cyclopenta-2,4-dien-1-ylprop-2-ynal
PubChem CID15505859
Molecular FormulaC8H6O
Molecular Weight118.13 g/mol
Exact Mass118.04
IUPAC Name3-cyclopenta-2,4-dien-1-ylprop-2-ynal
SMILESO=CC#CC1C=CC=C1
InChIInChI=1S/C8H6O/c9-7-3-6-8-4-1-2-5-8/h1-2,4-5,7-8H
InChIKeyMUVCCVFDFQGZCZ-UHFFFAOYSA-N
XLogP0.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-2,4-dien-1-ylprop-2-ynal?
The IUPAC name of 3-cyclopenta-2,4-dien-1-ylprop-2-ynal (CID 15505859) is 3-cyclopenta-2,4-dien-1-ylprop-2-ynal.
What is the SMILES notation for 3-cyclopenta-2,4-dien-1-ylprop-2-ynal?
The canonical SMILES for 3-cyclopenta-2,4-dien-1-ylprop-2-ynal is O=CC#CC1C=CC=C1.
What is the InChIKey of 3-cyclopenta-2,4-dien-1-ylprop-2-ynal?
The InChIKey is MUVCCVFDFQGZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O/c9-7-3-6-8-4-1-2-5-8/h1-2,4-5,7-8H.
What are the key properties of 3-cyclopenta-2,4-dien-1-ylprop-2-ynal?
3-cyclopenta-2,4-dien-1-ylprop-2-ynal has a molecular weight of 118.13 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-2,4-dien-1-ylprop-2-ynal is sourced from PubChem (CID 15505859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).