CID 12543543

C4H5O2 — CID 12543543

IUPAC—
SMILES[CH]=CC(=O)OC
InChIInChI=1S/C4H5O2/c1-3-4(5)6-2/h1,3H,2H3
InChIKeyAYDHKVDAFIGYJU-UHFFFAOYSA-N
MW85.08 g/mol
LogP0.15
Rot. Bonds1

About CID 12543543

CID 12543543 (PubChem CID 12543543) has the molecular formula C4H5O2 and a molecular weight of 85.08 g/mol.

Molecular Properties

Compound NameCID 12543543
PubChem CID12543543
Molecular FormulaC4H5O2
Molecular Weight85.08 g/mol
Exact Mass85.03
IUPAC Name—
SMILES[CH]=CC(=O)OC
InChIInChI=1S/C4H5O2/c1-3-4(5)6-2/h1,3H,2H3
InChIKeyAYDHKVDAFIGYJU-UHFFFAOYSA-N
XLogP0.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.08
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 12543543?
The IUPAC name of CID 12543543 (CID 12543543) is not available.
What is the SMILES notation for CID 12543543?
The canonical SMILES for CID 12543543 is [CH]=CC(=O)OC.
What is the InChIKey of CID 12543543?
The InChIKey is AYDHKVDAFIGYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5O2/c1-3-4(5)6-2/h1,3H,2H3.
What are the key properties of CID 12543543?
CID 12543543 has a molecular weight of 85.08 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12543543 is sourced from PubChem (CID 12543543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).