1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone

C8H8O2 — CID 12974237

IUPAC1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C/C1=C\O
InChIInChI=1S/C8H8O2/c1-6(10)8-4-2-3-7(8)5-9/h2-5,9H,1H3/b7-5+
InChIKeyPURKKRRCOPQRJR-FNORWQNLSA-N
MW136.15 g/mol
LogP1.51
Rot. Bonds1

About 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone

1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone (PubChem CID 12974237) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone
PubChem CID12974237
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone
SMILESCC(=O)C1=CC=C/C1=C\O
InChIInChI=1S/C8H8O2/c1-6(10)8-4-2-3-7(8)5-9/h2-5,9H,1H3/b7-5+
InChIKeyPURKKRRCOPQRJR-FNORWQNLSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone (CID 12974237) is 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone is CC(=O)C1=CC=C/C1=C\O.
What is the InChIKey of 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone?
The InChIKey is PURKKRRCOPQRJR-FNORWQNLSA-N. The full InChI is InChI=1S/C8H8O2/c1-6(10)8-4-2-3-7(8)5-9/h2-5,9H,1H3/b7-5+.
What are the key properties of 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone?
1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone has a molecular weight of 136.15 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-(hydroxymethylidene)cyclopenta-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 12974237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).